Solid state calculations using WIEN2k

Computational Materials Science - Tập 28 Số 2 - Trang 259-273 - 2003
Karlheinz Schwarz1, Peter Blaha1
1Institute for Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

Tóm tắt

Từ khóa


Tài liệu tham khảo

Hohenberg, 1964, Phys. Rev. B, 136, 864, 10.1103/PhysRev.136.B864

Kohn, 1965, Phys. Rev. A, 140, 1133, 10.1103/PhysRev.140.A1133

Perdew, 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865

Andersen, 1975, Phys. Rev. B, 12, 3060, 10.1103/PhysRevB.12.3060

Singh, 1994

Blaha, 1990, Comput. Phys. Commun., 59, 399, 10.1016/0010-4655(90)90187-6

Singh, 1991, Phys. Rev. B, 43, 6388, 10.1103/PhysRevB.43.6388

Sjöstedt, 2000, Solid State Commun., 114, 15, 10.1016/S0038-1098(99)00577-3

Madsen, 2001, Phys. Rev. B, 64, 195134.1

Schwarz, 2002, Comput. Phys. Commun., 147, 71, 10.1016/S0010-4655(02)00206-0

P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, An augmented plane wave plus local orbitals program for calculating crystal properties, Vienna University of Technology, Austria, 2001, ISBN 3-9501031-1-2

Koelling, 1977, Solid State Phys., 10, 3107, 10.1088/0022-3719/10/16/019

MacDonnald, 1980, J. Phys. C: Solid State Phys., 13, 2675, 10.1088/0022-3719/13/14/009

Kunes, 2001, Phys. Rev. B, 64, 153102, 10.1103/PhysRevB.64.153102

Madsen, 2001, Phys. Rev. B, 64, 195102-1-6

Schwarz, 1986, J. Phys. F: Met. Phys., 16, L211, 10.1088/0305-4608/16/9/002

Sorantin, 1992, Inorg. Chem., 31, 567, 10.1021/ic00030a009

Kokalj, 1999, J. Mol. Graph. Model., 17, 176, 10.1016/S1093-3263(99)00028-5

Zuo, 1997, J. Condens. Matter, 9, 7541, 10.1088/0953-8984/9/36/004

Pillet, 2001, Acta Cryst. A, 57, 290, 10.1107/S0108767300018626

Iglesias, 2001, Phys. Chem. Minerals, 28, 67, 10.1007/s002690000123

Kirfel, 2001, Acta Cryst. A, 57, 663, 10.1107/S0108767301010698

Laskowski, 2003, Phys. Rev. B, 67, 075102, 10.1103/PhysRevB.67.075102

Blaha, 1985, Phys. Rev. Lett., 54, 1192, 10.1103/PhysRevLett.54.1192

Schwarz, 1990, Phys. Rev. B, 42, 2051, 10.1103/PhysRevB.42.2051

Dufek, 1995, Phys. Rev. Lett., 75, 3545, 10.1103/PhysRevLett.75.3545

Blaha, 2000, Hyperfine Int., 126, 389, 10.1023/A:1012614510955

Winkler, 1996, Am. Minerolog., 81, 545, 10.2138/am-1996-5-602

Perdew, 1999, Phys. Rev. Lett., 82, 2544, 10.1103/PhysRevLett.82.2544

Mohn, 2001, Phys. Rev. Lett., 87, 196401.1, 10.1103/PhysRevLett.87.196401

Luitz, 2001, Eur. Phys. J. B, 21, 363, 10.1007/s100510170179

Ambrosch-Draxl, 1995, Phys. Rev. B, 51, 9668, 10.1103/PhysRevB.51.9668

Schäfer, 1999, Phys. Rev. Lett., 83, 2069, 10.1103/PhysRevLett.83.2069

Schäfer, 2001, Phys. Rev. Lett., 87, 196403.1, 10.1103/PhysRevLett.87.196403

Nicolay, 2001, Phys. Rev. B, 65, 033407.1, 10.1103/PhysRevB.65.033407

Singh, 1999, Phys. Rev. B, 60, 16359, 10.1103/PhysRevB.60.16359

Novák, 2001, Phys. Rev. B, 63, 235114.1, 10.1103/PhysRevB.63.235114

Rocquefelte, 2000, Phys. Rev. B, 62, 2397, 10.1103/PhysRevB.62.2397

G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh, Phys. Rev. B, in press (2003)

K. Parlinski, Software PHONON, 2002