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Publications

2016

148.      E. T. McClure, M. R. Ball, W. Windl, P. M. Woodward, Cs2AgBiX6 (X= Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors, Chemistry of Materials 28 (5), 1348-1354 (2016). PDF.

2015

147.      L. Yao, T. Withrow, O. D. Restrepo, W. Windl, E. A. Marquis, Effects of the local structure dependence of evaporation fields on field evaporation behavior, Appl. Phys. Lett. 107 (24), 241602 (2015). PDF.

146.      T. M. Smith, B. D. Esser, N. Antolin, G. B. Viswanathan, T. Hanlon, A. Wessman, D. Mourer, W. Windl, D. W. McComb, M. J. Mills, Segregation and η phase formation along stacking faults during creep at intermediate temperatures in a Ni-based superalloy, Acta Materialia 100, 19-31 (2015). PDF.

145.      A. Agrawal, R. Mishra, L. Ward, K. M. Flores, W. Windl, Corrigendum: An embedded atom method potential of beryllium (Modelling Simul. Mater. Sci. Eng. 21 085001), Modelling Simul. Mater. Sci. Eng. 23(6), 069501 (2015). PDF.

144.      R. E. A. Williams, T. Smith, B. D. Esser, N. Antolin, W. Windl, D. W. McComb, M. J. Mills, H. L. Fraser, Super-X EDS Characterization of Chemical Segregation within a Superlattice Extrinsic Stacking Fault of a Ni-based Superalloy, Microsc. Microanal. 21 (S3), 493-494 (2015).

143.      B. D. Esser, M. R. Ball, R. C. Morrow, A. E. Goode, R. E. A. Williams, P. M. Woodward, W. Windl, and D. W. McComb, Probing Bonding Environments in Osmium-Based Double Perovskites Using Monochromated Dual Electron-Energy Loss Spectroscopy, Microsc. Microanal. 21 (S3), 2365-2366 (2015). 

142.      G. M. Foster, J. Perkins, M. Myer, S. Mehra, J. M. Chauveau, A. Hierro, A. Redondo-Cubero, W. Windl, and L. J. Brillson, Native point defect energies, densities, and electrostatic repulsion across (Mg, Zn) O alloys, Physica Status Solidi A 212, 1448-1454 (2015). 

141.      M. M. Klosowski, R. J. Friederichs, R. Nichol, N. Antolin, R. Carzaniga, W. Windl, S. M. Best, S. J. Shefelbine, D. W. McComb, A. E. Porter, Probing Carbonate in Bone Forming Minerals on the Nanometre Scale, Acta Biom. 20, 129-139 (2015). PDF.

140.      J. Perkins, G. M. Foster, M. Myer, S. Mehra, J. M. Chauveau, A. Hierro, A. Redondo-Cubero, W. Windl, and L. J. Brillson, Impact of Mg content on native point defects in MgxZn1-xO (0 ≤ x ≤ 0.56), Appl. Phys. Lett. 3, 062801 (2015). PDF.

139.      H. Jin, O. D. Restrepo, N. Antolin, S. R. Boona, W. Windl, R. C.    Myers, J. P. Heremans, Phonon-induced Diamagnetic Force and its Effect on the Lattice Thermal Conductivity, Nature Mater. 14, 601-606 (2015). PDF. Supplement. Press release. doi:10.1038/nmat4247. Also featured in http://www.isgtw.org/feature/drawn-sound-supercomputers-reveal-phonon-magnetismhttp://news.osu.edu/news/2015/03/23/heatmag/, http://www.dispatch.com/content/stories/local/2015/03/24/osu-researchers-make-magnetic-discovery.html

138.     T. R. Garcia, B. Reinke, W. Windl, T. E. Blue, Alpha spectroscopy for in-situ liquid radioisotope measurements, Nucl. Instrum. Meth. A 780, 119-126 (2015). PDF.

137.     C. M. Petrie, D. P. Hawn, W. Windl, T. E. Blue, Reactor radiation-induced attenuation in fused silica optical fibers heated up to 1000 °C, J. Non-Cryst. Solids 409, 88-94 (2015). PDF.

2014

136.     J. M. Lucy, M. R. Ball, O. D. Restrepo, A. J. Hauser, J. R. Soliz, J. W. Freeland, P. M. Woodward, W. Windl, F. Y. Yang, Strain-tunable, extraordinary magnetocrystalline anisotropy in Sr2CrReO6 Epitaxial films, Phys. Rev. B  90, 180401(R) (2014). PDF.

135.     O. D. Restrepo, K. E. Krymowski, J. E. Goldberger, W. Windl, A first principles method to simulate electron mobilities in 2D materials, New J. Phys. 16, 105009 (2014). PDF.

134.     C. M. Petrie, W. Windl, T. E. Blue, In-situ reactor radiation-induced attenuation in sapphire optical fibers, J. Am. Ceram. Soc., 1-7 (2014). DOI: 10.1111/jace.13211.  PDF.

133.     A. J. Hauser, J. M. Lucy, M. W. Gaultois, M. R. Ball, J. R. Soliz, Y. Choi, O. D. Restrepo, W. Windl, J. W. Freeland, D. Haskel, P. M. Woodward, F. Yang, Magnetic structure in epitaxially strained Sr2CrReO6 thin films by element-specific XAS and XMCD, Phys. Rev. B. 89, 180402(R) (2014). PDF.

132. S. Jiang, S. Butler, E. Bianco, O. D. Restrepo, W. Windl, and J. E. Goldberger, Improving the stability and optical properties of germanane via one-step covalent methyl-termination, Nat. Commun. 5,3389 (2014). PDF.

131. O. D. Restrepo, R. Mishra, J. E. Goldberger, and W. Windl. Tunable gaps and enhanced mobilities in strain-engineered silicane, J. Appl. Phys. 115, 033711 (2014). PDF.

2013

130. R. Morrow, R. Mishra, O. D. Restrepo, M. R. Ball, W. Windl, S. Wurmehl, U. Stockert, B. Büchner, and P. M. Woodward. Independent Ordering of two interpenetrating magnetic sublattices in the double perovskite Sr2CoOsO6, J. Am. Chem. Soc. 135(50), 18824-18830 (2013). PDF.

129. L. Ward, D. Miracle, W. Windl, O. N. Senkov, and K. Flores. Structural evolution and kinetics in Cu-Zr metallic liquids from molecular dynamics simulations, Phys. Rev. B 88, 134205 (2013). PDF.

128. A. Agrawal, R. Mishra, L. Ward, K. Flores, W. Windl. An embedded atom method potential of beryllium, Modelling Simul. Mater. Sci. Eng. 21, 085001 (2013). PDF.

127. T. R. Garcia, A. Kumar, B. Reinke, T. E. Blue, W. Windl. Electron-hole pair generation in SiC high-temperature alpha particle detectors, Appl. Phys. Lett. 103, 152108 (2013). PDF.

126. D. P. Hawn, C. M. Petrie, T. E. Blue, W. Windl. In-situ gamma radiation induced attenuation in silica optical fibers heated up to 600 °C, Journal of Non-Crystalline Solids 379, 192-200 (2013). PDF.

125. D. Ko, X. W. Zhao, K. M. Reddy, O. D. Restrepo, R. Mishra, I. S. Beloborodov, N. Trivedi, N. P. Padture, W. Windl, F. Y. Yang, E. Johnston-Halperin. Defect States and Disorder in Charge Transport in Semiconductor Nanowires J. Appl. Phys. 114, 043711 (2013). PDF.

124. D. Gohlke, R. Mishra, O. D. Restrepo, D. Lee, W. Windl, J. Gupta.  Atomic-scale Engineering of the Electrostatic Landscape in Semiconductors Surfaces Nano Lett.,  13(6), 2418-2422 (2013). PDF.

123. E. Bianco, S. Butler, S. Jiang, Y-H Liu, O. D. Restrepo, W. Windl, J. E. Goldberger. Stability and Exfoliation of germanane; A Germanium Graphane Analogue ACS Nano 7(5), 4414-4421 (2013). PDF Chosen as highlight article with accompanying editorial: K. J. Koski and Y. Cui, Perspective: The New Skinny in Two-Dimensional Nanomaterials, ACS Nano (in print), DOI: 10.1021/nn4022422

122. S. Z. Butler, S. M. Hollen, L. Cao, Y. Cui, J. A. Gupta, H. R. Gutiérrez, T. F. Heinz, S. S. Hong, J. Huang, A. F. Ismach, E. Johnston-Halperin, M. Kuno, V. V. Plashnitsa, R. D. Robinson, R. S. Ruoff, S. Salahuddin, J. Shan, L. Shi, M. G. Spencer, M. Terrones, W. Windl, and J. E. Goldberger, Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene, ACS Nano 7(4), 2898-2926 (2013). PDF.

2012

121.  W. Windl and O. D. Restrepo, Ab-initio Calculations of the Energetics and Kinetics of Defects and Impurities in Semiconductors- Revisited, Proceedings of the 6th International Symposium on Advanced Science and Technology of Silicon Materials, Kona, HI, November 19-23, 2012 (in press) PDF.

120.  O. D. Restrepo and W. Windl, Full first-principles theory of spin relaxation in group-IV materials, Phys. Rev. Lett. 109, 166604 (2012).  PDF.

119.  M. F. Chisholm, G. Duscher, and W. Windl, Oxidation Resistance of Reactive Atoms in Graphene, Nano Lett. 12(9), 4651-4655 (2012). PDF.

118.  N. Antolin, O. D. Restrepo, and W. Windl, Fast free energy calculations for unstable high-temperature phases, Phys. Rev. B 86, 054119 (2012).  PDF.

117. P. J. Phillips, M. De Graef, L. Kovarik, A. Agrawal, W. Windl, M. J. Mills. Low Angle ADF STEM Defect Imaging, Microsc. Microanal. 18 (S2), 676-677 (2012). PDF.

116.  R. Mishra, J. R. Soliz, P. M. Woodward, and W. Windl, Ca2MnRuO6: Magnetic order arising from chemical chaos, Chem. Mater. 24 (14), 2757-2763 (2012) PDF.

115.  R. Mishra, O. D. Restrepo, A. Kumar, and W. Windl, Native point defects in binary InP semiconductors, J. Mater. Sci. 47, 7482-7497 (2012). PDF.

114.  P. J. Phillips, M. De Graef, L. Kovarik, A. Agrawal, W. Windl, and M. J. Mills, Atomic-resolution defect contrast in low angle annular dark-field STEM, Ultramicroscopy 116, 47-55 (2012). PDF.

113.  R.E.A. Williams, M. Dixit, A. Hauser, R. Mishra, T. Meyer, F. Yang, W. Windl, P. Woodward, D. McComb, H. L. Fraser, Comparative Study for Simulation of EELS Core Loss for Transition Metals in Double Perovskite Systems,  Microsc. Microanal. 18 (Suppl 2), 308-309 (2012). PDF.

112.  B. P. Uberuaga, S. J. Stuart, W. Windl, M. P. Masquelier, and A. F. Voter, Fullerene and graphene formation from carbon nanotube fragments, Computational and Theoretical Chemistry 987, 115-121 (2012). PDF.

2011

111.  M. Eades, J. Flanders, N. McMurray, R. Denning, X. Sun, W. Windl, and T. E. Blue, Space Molten Salt Reactor Concept for Nuclear Electric Propulsion and Surface Power, Journal of the British Interplanetary Society 64, 186-193 (2011). PDF.

110.  D. Drabold, A. A. Demkov, J. P. Lewis, J. Ortega, W. Windl, and S. Lindsay, Dedication – Otto Sankey 60th Birthday, Physica Status Solidi B 248, 1987-1988 (2011). PDF.

109.  S. C. Nagpure, S.S. Babu, B. Bhushan, A. Kumar, R. Mishra, W. Windl, L. Kovarik, and M. Mills, Local electronic structure of LiFePO4 nanoparticles in aged Li-ion batteries, Acta Materialia 59, 6917 (2011). PDF.

108.  R. Mishra, O. D. Restrepo, S. Rajan, and W. Windl, First principles calculation of polarization induced interfacial charges in GaN/AlN heterostructures, Appl. Phys. Lett. 98, 232114 (2011). PDF.

107.  M. F. Chisholm, G. Duscher, and W. Windl, Abberation-Corrected STEM Imaging and Spectroscopy of Single-Layered Materials, Microsc. Microanal. 17, 1260 (2011). PDF.

106.  M. Eades, J. Flanders, N. McMurray, R. Denning, X. Sun, W. Windl, and T. E. Blue, Space Molten Salt Reactor Concept for Nuclear Electric Propulsion and Surface Power, Proceedings of Nuclear and Emerging Technologies for Space 2011, Albuquerque, NM, February 7-10, 2011, paper 3293. PDF.

105.  A. Kumar, O. D. Restrepo, and W. Windl, Ab-initio Calculation of Defect Energetics and Electronic Structure in 4H-SiC, Transactions of the American Nuclear Society, Vol. 104, Hollywood, Florida, June 26-30, 2011. PDF.

2010

104.  R. Mishra, O. D. Restrepo, P. M. Woodward, and W. Windl, First principles study of defective and non-stoichiometric Sr2FeMoO6, Chem. Mater. 22, 6092 (2010). PDF.

103.  I. Santos, P. Castrillo, W. Windl, D. A. Drabold, L. Pelaz, and L. A. Marqués, Self-trapping in B-doped amorphous Si: Intrinsic origin of low acceptor efficiency, Phys. Rev. B 81, 033203 (2010). PDF.

102.  W. Windl, The Physics of Metastable Metallic Systems, Proc. 1. Internationales ECEMP-Kolloquium, December 2-3, 2010, TU Dresden, Germany, edited by W. A. Hufenbach (Verlag Wissenschaftliche Skripten, Dresden, 2010), p. 89. PDF.

101.  R.E.A. Williams, M. Dixit, R. Mishra, A. Genc, R. Srinivasan, G. B. Viswanathan, D. W. McComb, J. Ringnalda, C. Dwyer, W. Windl, H. L. Fraser, Structural and Compositional Transitions at the Atomic Scale Across Interfaces, Faults and Phase Separations in Complex Oxides,  Microsc. Microanal. 16 (Suppl 2), 1404-1405 (2010). PDF.

2009

100.  R. Heinen, K. Hackl, W. Windl, and M. F.-X. Wagner, Microstructural evolution during multi-axial deformation of pseudoelastic NiTi studied by first principles and micromechanical modeling, Acta Mater. 57, 3856-3867 (2009). PDF.   

99.  D. Li, W. Windl, and N. P. Padture, Towards Site-Specific Stamping of Graphene, Adv. Mater. 21, 1243-46 (2009). PDF.   

98.  M. F.-X. Wagner and W. Windl, Elastic anisotropy of Ni4Ti3 from first principles, Scripta Mater. 60, 207-210 (2009). PDF.   

97.  W. Luo and W. Windl, First Principles Study of Structure and Stability of Carbynes, Carbon 47, 367-383 (2009). PDF.

2008

96.  W. Windl and R. Stumpf, Charge of Self-Interstitials and Boron-Interstitial Pairs as a Function of Doping Concentration, Mater. Sci. Eng. B 154-155, 198-201 (2008). PDF.

95.  M. F.-X. Wagner and W. Windl, Mechanical stability, elastic constants and macroscopic moduli of NiTi martensites from first principles, Acta Mater. 56, 6232-6245 (2008). PDF.

94.  L. Pei, G. Duscher, C. Steen, P. Pichler, H. Ryssel, E. Napolitani, D. De Salvador, A. M. Piro, A. Terrasi, F. Severac, F. Cristiano, K. Ravichandran, N. Gupta, and W. Windl, Detailed arsenic concentration profiles at Si-SiO2 interfaces, J. Appl. Phys. 104, 043507 (2008); also Virtual J. Nanoscale Sci. Technol. 18(9) (2008). PDF.

93.  C. Steen, A. Martinez-Limia, P. Pichler, H. Ryssel, S. Paul, W. Lerch, L. Pei, G. Duscher, F. Severac, F. Cristiano, and W. Windl, Distribution and Segregation of Arsenic at the SiO2/Si Interface, J. Appl. Phys. 104, 023518 (2008). PDF.

92.  W. Windl, Ab-Initio Modeling of Point Defects, Impurities and Diffusion in Silicon, ECS Trans. 16, 89-96 (2008). PDF.

91.  B. Khorsandi, T. E. Blue, W. Windl, Multiscale Modelling of Creation and Evolution of Defects in SiC Diode Detectors Placed in a Neutron Field, Proc. of the 2008 Symposium on Simulation Methods in Nuclear Engineering of the Canadian Nuclear Society, November 2-4, 2008, Ottawa, Canada. PDF.

90.  W. Windl, Concentration-dependence of self-interstitial and boron diffusion in silicon, Appl. Phys. Lett. 92, 202104 (2008). PDF.

89.  A. Bharathula, W. Luo, W. Windl, and K. M. Flores, Characterization of Open Volume Regions in a Simulated Cu-Zr Metallic Glass, Metall. Mat. Trans. A 39(8), 1779 (2008). PDF.

88.  I. Santos, W. Windl, L. Pelaz, and L. A. Marqués, First Principles Study of Boron in Amorphous Silicon, in Doping Engineering for Front-End Processing, edited by B. J. Pawlak, M. Law, K. Suguro, and M. L. Pelaz, Mater. Res. Soc. Symp. Proc. 1070, 1070-E05-07 (2008). PDF.

87.  N. Gupta and W. Windl, Ab-Initio Modeling of Arsenic Segregation and Deactivation at the Si/SiO2 Interface, in Doping Engineering for Front-End Processing, edited by B. J. Pawlak, M. Law, K. Suguro, and M. L. Pelaz, Mater. Res. Soc. Symp. Proc. 1070, 1070-E06-03 (2008). PDF.

86.  W. Windl, Charge of Self-Interstitials and Boron-Interstitial Pairs as a Function of Doping Concentration, in Doping Engineering for Front-End Processing, edited by B. J. Pawlak, M. Law, K. Suguro, and M. L. Pelaz, Mater. Res. Soc. Symp. Proc. 1070, 1070-E06-08 (2008). PDF.

85.  W. Luo, K. Ravichandran, W. Windl, and L. R. C. Fonseca, Ab-Initio Modeling of Contact Structure Formation of Carbon Nanotubes with Different Metals and Its Effect on Electron Transport, in Carbon Nanotubes and Related Low-Dimensional Materials, edited by L.-C. Chen, J. Robertson, Z. L. Wang, and D. B. Geohegan, Mater. Res. Soc. Symp. Proc. 1106E, 1070-P07-25 (2008). PDF.

2007

84.  H. Kim, W. Windl, and D. A. Rigney, Structure and chemical analysis of aluminum wear debris: experiments and ab initio simulations, Acta Mater. 55, 6489 (2007). PDF.

83.  B. Khorsandi, M. Reisi Fard, T. E. Blue, D. Miller, and W. Windl, Monte Carlo Modeling of Count Rates and Defects in a SiC Detector Neutron Monitor System, Highlighting GT-MHR, Nuclear Technology 159(2), 208-220 (2007). PDF.

82.  D. Sen and W. Windl, Ab-initio study of the energetics of the Si(001)-LaAlO3 interface, J. Comput. Theor. Nanosci. 4, 57-64 (2007). PDF.

81.  H. S. Kim and W. Windl, Efficient ab-initio calculation of the elastic properties of nanocrystalline silicon, J. Comput. Theor. Nanosci. 4, 65-70 (2007). PDF.

80.  H. Kim, W. Windl, J. Choi, J. K. Lee, and N. K. Lee, Multiscale Simulations of the Elastic Properties of Polycrystalline Silicon, Proc. of the 9th International Conference on Numerical Methods in Industrial Forming Processes (NUMIFORM 07), Porto, Portugal, June 17-21, 2007. AIP Conference Proceedings 908, 1381-1386 (2007). PDF.

79.  C. Steen, A. Martinez-Limia, P. Pichler, H. Ryssel, L. Pei, G. Duscher, and W. Windl, Characterization of the pile-up of As at the SiO2/Si interface, in Proceedings of the 37th European Solid-State Device Research Conference, September 11-13, Munich, Germany (IEEE Electron Devices Society, Piscataway, NY), p. 267-270 (2007). PDF.

78.  A. Martinez-Limia, C. Steen, P. Pichler, N. Gupta, W. Windl, S. Paul, and W. Lerch, Diffusion and Deactivation of As in Si: Combining Atomistic and Continuum Simulation Approaches, In Simulation of Semiconductor Processes and Devices 2007, edited by T. Grasser and S. Selberherr (Springer, Vienna, New York, 2007), p. 13. PDF.

77.  C. Steen, P. Pichler, H. Ryssel, L. Pei, G. Duscher, M. Werner, J. van den Berg, and W. Windl, Characterization of the segregation of arsenic at the SiO2/Si interface, in Semiconductor Defect Engineering – Materials, Synthetic Structures and Devices II, edited by S. Ashok, J. Chevallier, P. Kiesel, T. Ogino, Mater. Res. Soc. Symp. Proc. 994, 0994-F08-02 (2007). PDF.

2006

76.  P. Pichler, A. Burenkov, W. Lerch, J. Lorenz, S. Paul, J. Niess, Z. Nényei, J. Gelpey, S. McCoy, W. Windl, and L. F. Giles, Process-Induced Diffusion Phenomena in Advanced CMOS Technologies, Defect and Diffusion Forum 258-260, 510-521 (2006). PDF.

75.  W. Windl, Ab-Initio Calculations of the Energetics and Kinetics of Defects and Impurities in Silicon, ECS Trans. 3, (4) 171 (2006). PDF.

74.  B. Khorsandi, T. E. Blue, W. Windl, and J. Kulisek, TRIM Modeling of Displacement Damage in SiC for Monoenergetic Neutrons, Journal of ASTM International 3,  JAI100358 (2006). PDF.

73.  B. Khorsandi, T.E. Blue, J. Kulisek, W. Windl, and D. Miller, The Use of Monte Carlo Methods to Study the Creation and Evolution of Defects in SiC Detectors Irradiated by Neutrons, Proc. of the 2006 Radiation Protection and Shielding Division Conference, Carlsbad, NM (2006). PDF.

72.  W. Luo, K. Ravichandran, W. Windl, and L. R.C. Fonseca, Contact Structure Formation in Carbon Nanotube Electronic Devices and Its Effect on Electron Transport, Proc. of the Materials Science and Technology 2006 Conference, October 15-19, 2006, Cincinnati, OH; Materials and Systems, Vol. 2 (TMS, Warrendale, PA, 2006), p. 475. PDF.

71.  N. Gupta, W. Windl, L. Pei and G. Duscher, Ab initio study of arsenic pile-up at the Si/SiO2 interface, Proc. of the Materials Science and Technology 2006 Conference, October 15-19, 2006, Cincinnati, OH; Fundamentals and Characterization, Vol. 1 (TMS, Warrendale, PA, 2006), p. 359. PDF.

70.  W. Windl, T. Liang, S. Lopatin, and G. Duscher, Characterization and Modeling of Atomically Sharp “Perfect” Si:Ge/SiO2 Interfaces, ECS Trans. 3, (7) 539 (2006). PDF.

69.  W. Windl, B. Khorsandi, W. Luo, and T. E. Blue, SiC Based Neutron Flux Monitors for Very High Temperature Nuclear Reactors, Mater. Res. Soc. Symp. Proc. 929, 0929-II03-04 (2006). PDF.

68.  B. Khorsandi, W. Windl, T.E. Blue, W. Luo, J. Kulisek, M. Reisi-Fard, V. Krishnan, 4H-SiC Based Neutron Flux Monitors in Very High Temperature Nuclear Reactors, Proc. of the Materials Science and Technology 2006 Conference, October 15-19, 2006, Cincinnati, OH; Fundamentals and Characterization, Vol. 2 (TMS, Warrendale, PA, 2006), p. 307. PDF.

2005

67.  W. Windl, Ab initio assisted process modeling for Si-based nanoelectronic devices, Mater. Sci. Eng. B, 124-125, 62 (2005). PDF.

66.  K. Ravichandran and W. Windl, Ab initio study of the effect of hydrogen and point defects on arsenic segregation at Si (100)/SiO2 interfaces, Mater. Sci. Eng. B 124-125, 359 (2005). PDF.

65.  X.-Y. Liu and W. Windl, Theoretical Study of Boron Clustering in Silicon, J. Comput. Electron. 4, 203 (2005). PDF.

64.  N. G. Stoddard, W. Windl, G. Duscher, and G. Rozgonyi, A New Understanding of Near-Threshold Damage for 200 kV Irradiation in Silicon, J. Mat. Sci. 40, 3639 (2005). PDF.

63.  N. G. Stoddard, P. Pichler, G. Duscher, and W. Windl, Ab-Initio Identification of the Nitrogen Diffusion Mechanism in Silicon, Phys. Rev. Lett. 95, 025901 (2005). PDF. For a follow-up on this work, please see also PDF.

62.  K. Ravichandran and W. Windl, Ab initio study of the effect of hydrogen and point defects on arsenic segregation at Si(100)/SiO2 interfaces, Appl. Phys. Lett. 86, 152106 (2005). PDF.

61.  B. Khorsandi, T. E. Blue, J. Kulisek, W. Windl, and D. Miller, Production of Vacancies in SiC Detectors after Irradiation with Monoenergetic Neutrons, Transactions of the American Nuclear Society 93, 425 (2005). PDF.

60.  W. Windl, Energetics and Kinetics of Defects and Impurities in Silicon from Atomistic Calculations, Solid State Phenomena 108-109, 125-132 (2005). PDF.

2004

59.  W. Windl, T. Liang, S. Lopatin, and G. Duscher, Investigation of Nanostructured Germanium/Silicon Dioxide Interfaces, J. Comput. Theor. Nanosci. 1, 288 (2004). PDF.

58.  W. Windl, T. Liang, S. Lopatin, and G. Duscher, Modeling and characterization of atomically sharp “perfect” Ge/SiO2 interfaces, Mater. Sci. Eng. B 114-115, 156 (2004). PDF.

57.  W. Windl, Diffusion in Silicon and the Predictive Power of Ab-Initio Calculations, phys. stat. sol. (b) 241, 2313 (2004). PDF.

56.  N. G. Stoddard, G. Duscher, W. Windl, and G. A. Rozgonyi, Simulation and electron energy-loss spectroscopy of electron beam induced point defect agglomerations in silicon, in Silicon Front-End Junction Formation-Physics and Technology, edited by P. Pichler, A. Claverie, R. Lindsay, M. Orlowski, and W. Windl  (Materials Research Society Symposium Proceedings Vol. 810, Warrendale, PA, 2004) p.115-20. PDF.

2003

55.  X.-Y. Liu, W. Windl, K. B. Beardmore, and M. P. Masquelier, First-Principles Study of Phosphorus Diffusion in Silicon: Interstitial- and Vacancy Mediated Diffusion Mechanisms, Appl. Phys. Lett. 82, 1839 (2003). PDF.

54.  W. Windl, Multiscale Simulation of Diffusion, Deactivation, and Segregation of Dopants, IEICE Trans. Electron. E86C, 269 (2003). PDF.

53.  T. Liang, W. Windl, S. Lopatin, and G. Duscher, Investigation of the Detailed Structure of Atomically Sharp Ge/SiO2 Interfaces, Proc. of the 2003 International Conference on Si­mu­lation of Semiconductor Processes and Devices, September 3-5, 2003, Boston, MA, p. 143. PDF.

52.  S. Lopatin, G. Duscher, and W. Windl, Atomic Resolution Z-contrast Imaging and EELS: Application for Ge/SiO2 Interface, Microsc. Microanal. 9, 818 (2003). PDF.

51.  W. Windl, T. Liang, S. Lopatin, and G. Duscher, Atomistic Modeling of the Detailed Structure of Si/SiO2 Interfaces Using AIDA-TEM (Ab-initio Interface Defect detection by Analytic Transmission Electron Microscopy), Microsc. Microanal. 9, 826 (2003). PDF.

2002

50.  B. P. Uberuaga, G. Henkelman, H. Jónsson, S. T. Dunham, W. Windl, and R. Stumpf, Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors, Phys. Stat. Sol. B 233, 24 (2002). PDF.

49.  C.-L. Liu, W. Windl, L. Borucki, X.-Y. Liu, and S. Lu, Ab Initio Modeling and Experimental Study of B-C Interactions in Si, Appl. Phys. Lett. 80, 52 (2002). PDF.

48.  W. Windl and M. S. Daw, Predictive Process Simulation and Ab-Initio Calculation of the Physical Volume of Electrons in Silicon, in Proc. 2002 International Conference on Computational Nanoscience, (Computational Publications, Cambridge, MA 2002), p. 371. PDF.

47.  K. B. Beardmore, W. Windl, B.P. Haley and N. Grønbech-Jensen, Diffusion Mechanisms and Capture Radii in Silicon, in Proc. 2002 International Conference on Computational Nanoscience, (Computational Publications, Cambridge, MA 2002), p. 466. PDF.

46.  W. Windl, Multiscale Simulation of Diffusion, Deactivation, and Segregation of Dopants – Ab-Initio to Continuum (Invited), Proc. of the 2002 International Conference on Simulation of Semiconductor Processes and Devices, September 4-6, 2002, Kobe, Japan (IEEE, Piscataway, NJ), p. 83. PDF.

45.  X.-Y. Liu, W. Windl, and M. P. Masquelier, Ab-Initio Pseudopotential Calculations of Phosphorous Diffusion in Silicon, in Si Front-End Junction Formation Technologies (Mater. Res. Soc. Proc. 717, Warrendale, PA, 2002), p. C.4.7.1. PDF.

2001

44.  W. Windl, R. Stumpf, X.-Y. Liu, and M. P. Masquelier, Ab Initio Modeling Study of Boron Diffusion in Silicon, Comput. Mater. Sc. 21, 496 (2001). PDF.

43.  W. Windl, X.-Y. Liu, and M. P. Masquelier, First-Principles Modeling of Boron Clustering in Silicon, phys. stat. sol. (b) 226, 37 (2001). PDF.

42.    W. Windl, M. Laudon, N. N. Carlson, and M. S. Daw, Predictive Process Simulation and Stress-Mediated Diffusion in Silicon, Computing in Sc. and Eng. 3, 92 (July/August 2001). PDF.

41.    M. S. Daw, W. Windl, N. N. Carlson, M. Laudon, and M. P. Masquelier, Effect of Stress on Dopant and Defect Diffusion in Si: A general Treatment, Phys. Rev. B 64, 045205 (2001). PDF.

40.    L. A. Collins, S. R. Bickham, J. D. Kress, T. J. Lenosky, N. J. Troullier, and W. Windl, Dynamical and Optical Properties of Warm Dense Hydrogen, Phys. Rev. B 63, 184110 (2001). PDF.

39.    M. Laudon, N. N. Carlson, M. P. Masquelier, M. S. Daw, and W. Windl, Multiscale Modeling of Stress-Mediated Diffusion in SiliconAb Initio to Continuum, Appl. Phys. Lett. 78, 201 (2001). PDF.

38.    B. P. Uberuaga, G. Henkelman, H. Jónsson S. T. Dunham, W. Windl, and R. Stumpf, Theoretical Investigations of Diffusion and Clustering in Semiconductors, in Proc. 2001 International Conference on Computational Nanoscience, (Computational Publications, Cambridge, MA 2001), p. 100. PDF.

37.    M. S. Daw, W. Windl, and M. Laudon, General Treatment of the Effect of Stress on Defect Diffusion in Si, in Proc. 2001 International Conference on Computational Nanoscience, (Computational Publications, Cambridge, MA 2001), p. 96. PDF.

36.    W. Windl, X.-Y. Liu, and M. P. Masquelier, Ab Initio Modeling of B Clustering in Si, in Proc. 2001 International Conference on Computational Nanoscience, (Computational Publications, Cambridge, MA 2001), p. 112. PDF.

35.    C.-L. Liu, W. Windl, L. Borucki, S. Lu, and X.-Y. Liu, Ab Initio Modeling of B-C Interactions in Si, in Si Front-End Processing – Physics and Technology of Dopant-Defect Interactions III, edited by E. C. Jones, K. S. Jones, M. D. Giles,P. Stolk, J. Matsuo, (Mater. Res. Soc. Proc. 669, Warrendale, PA, 2001), p. J4.6.1. PDF.

2000

34.    X. Y. Liu, W. Windl, and M. P. Masquelier, Ab Initio Modeling of Boron Clustering in Silicon (Erratum), Appl. Phys. Lett. 78, 2000 (2000). PDF.

33.    X. Y. Liu, W. Windl, and M. P. Masquelier, Ab Initio Modeling of Boron Clustering in Silicon, Appl. Phys. Lett. 77, 2018 (2000). PDF.

32.    W. Windl, M. S. Daw, M. Laudon, N. N. Carlson, and M. P. Masquelier, Multiscale Modeling of Stress-Mediated Diffusion in Silicon – Ab Initio to Continuum, Proc. 3rd International Conference on Modeling and Simulation of Microsystems, (Computational Publications, Cambridge, MA 2000), p. 15. PDF.

1999

31.    W. Windl, M. M. Bunea, R. Stumpf, S. T. Dunham, and M. P. Masquelier, First-Principles Study of Boron Diffusion in Silicon, Phys. Rev. Lett. 83, 4345 (1999). PDF.

30.    M. Fuentes-Cabrera, A. Muñoz, W. Windl, A. A. Demkov, and O. F. Sankey, Theoretical Study of Graphitic Analogs of Simple Semiconductors, Modeling and Simulation in Mater. Sc. 7, 929 (1999). PDF.

29.    W. Windl, M. M. Bunea, R. Stumpf, S. T. Dunham, and M. P. Masquelier, Ab-initio pseudopotential calculations of boron diffusion in silicon, in Proc. 2nd International Conference on Modeling and Simulation of Microsystems, (Computational Publications, Cambridge, MA 1999), p. 369. PDF.

28.    W. Windl, M. M. Bunea, R. Stumpf, S. T. Dunham, and M. P. Masquelier, Ab-initio pseudopotential calculations of boron diffusion in silicon, in Silicon Front-End Processing, edited by H-J. L.  Gossmann et al., (Mater. Res. Proc. 568, Pittsburgh, 1999), p. 91. PDF.

27.    J. J. Dong, O. F. Sankey, A. A. Demkov, G. K. Ramachandran, J. Gryko, P. McMillan, and W. Windl, Theoretical Calculation of the Vibrational Modes in Ge46 Clathrate and Related MxGayGe46-y Type Clathrates, in Thermoelectric Materials 1998, ed. by T..M Tritt, H. Lyon, Jr., G. Mahan, and M. Kanatzidis (Mater. Res. Proc. 545, Pittsburgh, PA 1999), p. 443. PDF.

26.    W. Windl and O. F. Sankey, First-Principles Investigation of the Ordered Si4C Compound, in III-V and IV-IV Materials and Processing Challenges for Highly Integrated Microelectonics and Optoelectronics, edited by S. A. Ringel, E. A. Fitzgerald, I. Adesida, and D. Houghton (Mater. Res. Proc. 535, Pittsburgh, PA 1999), p. 299. PDF.

1998

25.    L. Collins, J. D. Kress, I. Kwon, W. Windl, T. J. Lenosky, N. Troullier, and R. Bauer, Quantum Molecular Dynamics Simulations of Dense Matter, J. Computer-Aided Mater. Design 5, 173 (1998). PDF.

24.    O. F. Sankey, A. A. Demkov, W. Windl, J. H. Fritsch, J. P. Lewis, and M. A. Fuentes-Cabrera, The Appli­cation of Approximate Density Functionals to Complex Systems, Int. J. Quantum Chem. 69, 327 (1998). PDF.

23.    W. Windl, T. J. Lenosky, J. D. Kress, and A. F. Voter, First-Principles Investigation of Radiation-Induced Defects in Si and SiC, Nucl. Instr. and Meth. in Phys. Res. B 141, 61 (1998). PDF.

22.    W. Windl, O.  F. Sankey, and J. Menéndez, Theory of Strain and Electronic Structure of Si1-yCy and Si1-x-yGexCy Alloys, Phys. Rev. B 57, 2431 (1998). PDF.

21.    W. Windl and A. A. Demkov, First-Principles Study of N Impurities in SiC Polytypes, in Defect and Impurity Engineered Semiconductors and Devices II, edited by S. Ashok, J. Chevallier, K. Sumino, B. L. Sopori, and W. Goetz (Mater. Res. Proc. 510, Pittsburgh, PA 1998), p. 181. PDF.

20.    W. Windl, T. J. Lenosky, J. D. Kress, and A. F. Voter, Theoretical Study of Point-Defect Production in Si and SiC, in Semiconductor Process and Device Performance Modeling, edited by J. S. Nelson and S. T. Dunham (Mater. Res. Proc. 490, Pittsburgh, PA 1998), p. 41. PDF.

1997

19.    M. A. Meléndez-Lira, J. D. Lorentzen, J. Menéndez, W. Windl, N. G. Cave, R. Liu, J. W. Christiansen, N. D. Theodore, and J. J. Candelaria, Microscopic Carbon Distribution in Si1-yCy : A Raman Scattering Study, Phys. Rev. B 56, 3648 (1997). PDF.

18.    J. D. Lorentzen, G. H. Loechelt, M. A. Meléndez-Lira, J. Menéndez, S. Sego, R. J. Culbertson, W. Windl, and O. F. Sankey, A. E. Bair, and T. Alford, Photoluminescence in Si1-x-yGexCy Alloys, Appl. Phys. Lett. 70, 2353 (1997). PDF.

17.    R. Bauer, W. Windl, L. Collins, J. Kress, and I. Kwon, Electrical Conductivity of Compressed Argon, in 11th IEEE International Pulsed Power Conference, Digest of Technical Papers, ed. by G. Cooperstein and I. Vitkovitsky, (1997). PDF.

16.    W. Windl, J. D. Kress, A. F. Voter, J. Menéndez, and O. F. Sankey, Influence of the Local Microstructure on the Macroscopic Properties of Si1-x-yGexCy Alloys, in Defects and Diffusion in Silicon Processing, edited by S. Coffa, T. Diaz de la Rubia, P. A. Stolk, and C. S. Rafferty (Mater. Res. Proc.  469, Pittsburgh, PA 1997), p. 443. PDF.

1996

15.    M. Meléndez-Lira, J. Menéndez, W. Windl, O. F. Sankey, G. S. Spencer, S. Sego, R. B. Culbertson, A. Bair, and T. Alford, Carbon dependence of Raman mode frequencies in Si1-x-yGexCy alloys,  Phys. Rev. B 54, 12866 (1996). PDF.

14.    D. Strauch, W. Windl, H. Sterner, P. Pavone, and K. Karch, Full Ab Initio Calculation of Second-Order Infrared and Raman Spectra of Elemental Semiconductors, Physica B 219 & 220, 442 (1996). PDF.

13.    P. Pavone, R. Bauer, K. Karch, O. Schütt, S. Vent, W. Windl, D. Strauch, S. Baroni, and S. de Gironcoli, Ab Initio Phonon Calculations in Solids, Physica B  219 &  220, 439 (1996). PDF.

12.    D. Strauch, P. Pavone, N. Nerb, K. Karch, W. Windl, G. Dalba, and P. Fornasini, Atomic Thermal Vibrations in Semiconductors: Ab initio Calculations and EXAFS Measurements, Physica B  219 &  220, 436 (1996). PDF.

11.    W. Windl, P. Pavone, and D. Strauch, Second-Order Raman Spectrum of AlSb from Ab Initio Phonon Calculations and Evidence for Overbending in the Highest Phonon Dispersion Branch, Phys. Rev. B  54, 8580 (1996). PDF.

10.    A. A. Demkov, W. Windl, and O. F. Sankey, Expanded-Volume Phases of Silicon: Zeolites without Oxygen, Phys. Rev. B 53, 11288 (1996). PDF.

9.    K. Karch, T. Dietrich, W. Windl, P. Pavone, A. P. Mayer, and D. Strauch, The Contribution of Quantum and Thermal Fluctuations to the Elastic Moduli and Dielectric Constants of Covalent Semiconductors, Phys. Rev. B 53, 7259 (1996). PDF.

1995

8.    R. Bauer, O. Schütt, P. Pavone, W. Windl, and D. Strauch, Static and Dynamical Properties of Solid Chlorine, Phys. Rev. B 51, 210 (1995). PDF.

7.    W. Windl, P. Pavone, K. Karch, and D. Strauch, Full Ab Initio Calculation of Second-Order Raman Spectra in Semiconductors, Int. J. Quantum Chem. 56, 787 (1995). PDF.

6.    K. Karch, P. Pavone, W. Windl, D. Strauch, and F. Bechstedt, Ab Initio Calculation of Structural, Lattice Dynamical, and Thermal Properties of Cubic Silicon Carbide, Int. J. Quantum Chem. 56, 801 (1995). PDF.

1994

5.    K. Karch, P. Pavone, W. Windl, O. Schütt, and D. Strauch, Ab Initio Calculation of Structural and Lattice-Dynamical Properties of Silicon Carbide, Phys. Rev. B 50, 17054 (1994). PDF.

4.    O. Schütt, P. Pavone, K. Karch, W. Windl, and D. Strauch, Ab Initio Lattice Dynamics and Charge Fluctuations in Alkaline-Earth Oxides, Phys. Rev. B 50, 3746 (1994). PDF.

3.    W. Windl, K. Karch, P. Pavone, O. Schütt, D. Strauch, W. H. Weber, K. C. Hass, and L. Rimai, Second-Order Raman Spectra of SiC: Experiment and Theoretical Results from Ab Initio Phonon Calculations, Phys. Rev. B  49, 8764 (1994). PDF.

1993

2.    W. Windl, P. Pavone, K. Karch, O. Schütt, D. Strauch, P. Giannozzi, and S. Baroni, Second-Order Raman Spectra of Diamond from Ab Initio Phonon Calculations, Phys. Rev. B 48, 3164 (1993). PDF.

1.    P. Pavone, K. Karch, O. Schütt, W. Windl, D. Strauch, P. Giannozzi, and S. Baroni, Ab Initio Lattice Dynamics of Diamond, Phys. Rev. B 48, 3156 (1993). PDF.