Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations

Catherine Stampfl1, W. Mannstadt1,2, Ryoji Asahi3,4, A. J. Freeman3
1Northwestern University
2University of Marburg
3Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208-3112
4Toyota Central R&D Laboratories Inc., Nagakute, Aichi 480-1192, Japan

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H. F. George, 1954, Phys. Rev., 93, 1004, 10.1103/PhysRev.93.1004

A. Nigro, 1988, Phys. Scr., 38, 483, 10.1088/0031-8949/38/3/027

K. Kawaguchi, 1991, Jpn. J. Appl. Phys., Part 2, 30, L2088, 10.1143/JJAP.30.L2088

K. Wakasugi, 1997, Physica B, 239, 29, 10.1016/S0921-4526(97)00370-0

S. Vepřek, 1999, J. Vac. Sci. Technol. A, 17, 2401, 10.1116/1.581977

U. Helmersson, 1987, J. Appl. Phys., 62, 481, 10.1063/1.339770

P. Nesládek, 2000, Phys. Status Solidi A, 177, 53, 10.1002/(SICI)1521-396X(200001)177:1<53::AID-PSSA53>3.0.CO;2-H

D. A. Papaconstantopoulos, 1985, Phys. Rev. B, 31, 752, 10.1103/PhysRevB.31.752

V. P. Zhukov, 1988, J. Phys. Chem. Solids, 49, 841, 10.1016/0022-3697(88)90037-6

A. Fernández Guillermet, 1989, Phys. Rev. B, 40,, 10, 10.1103/PhysRevB.40.10

A. Fernández Guillermet, 1992, Phys. Rev. B, 45, 11, 10.1103/PhysRevB.45.11557

J. Häglund, 1991, Phys. Rev. B, 43, 14, 10.1103/PhysRevB.43.14400

H. Shimizu, 1997, J. Phys. Soc. Jpn., 66, 3147, 10.1143/JPSJ.66.3147

H. Shimizu, 1998, J. Phys. Soc. Jpn., 67, 922, 10.1143/JPSJ.67.922

A. Filippetti, 1999, Phys. Rev. B, 59, 8397, 10.1103/PhysRevB.59.8397

A. Filippetti, 1999, Phys. Rev. B, 59, 7043, 10.1103/PhysRevB.59.7043

P. J. Dismukes, 1972, J. Cryst. Growth, 13/14, 365, 10.1016/0022-0248(72)90185-6

T. D. Moustakas, 1996, Electro. Soc. Proc., 96, 196

J. P. Dismukes, 1996, Electro. Soc. Proc., 96, 110

D. Gall, 1998, J. Vac. Sci. Technol. A, 16, 2411, 10.1116/1.581360

G. Travaglini, 1986, Phys. Rev. B, 34, 3876, 10.1103/PhysRevB.34.3876

R. Monnier, 1985, Phys. Rev. B, 31, 5554, 10.1103/PhysRevB.31.5554

J. P. Perdew, 1983, Phys. Rev. Lett., 51, 1884, 10.1103/PhysRevLett.51.1884

L. J. Sham, 1983, Phys. Rev. Lett., 51, 1888, 10.1103/PhysRevLett.51.1888

R. W. Godby, 1988, Phys. Rev. B, 37,, 10, 10.1103/PhysRevB.37.10159

W. Kohn, 1996, J. Chem. Phys., 100,, 12, 10.1021/jp960669l

M. Ernzerhof, 1996, Theory I Density Functional, Vol. 180 of Topics in Current Chemistry

B. Hammer, 1994, Phys. Rev. Lett., 73, 1400, 10.1103/PhysRevLett.73.1400

B. Hammer, 1999, Phys. Rev. B, 59, 7413, 10.1103/PhysRevB.59.7413

L. Mitas, 1994, Phys. Rev. Lett., 72, 2438, 10.1103/PhysRevLett.72.2438

J. C. Grossman, 1995, Phys. Rev. Lett., 75, 3870, 10.1103/PhysRevLett.75.3870

C. Fillipi, 1996, Recent Developments and Applications of Density Functional Theory

C. Stampfl, 1999, Phys. Rev. B, 59, 5521, 10.1103/PhysRevB.59.5521

P. Dufek, 1994, Phys. Rev. B, 49, 10, 10.1103/PhysRevB.49.10170

P. Dufek, 1994, Phys. Rev. B, 50, 7279, 10.1103/PhysRevB.50.7279

T. C. Leung, 1991, Phys. Rev. B, 44, 2923, 10.1103/PhysRevB.44.2923

B. M. Bylander, 1990, Phys. Rev. B, 41, 7868, 10.1103/PhysRevB.41.7868

A. Seidl, 1996, Phys. Rev. B, 53, 3764, 10.1103/PhysRevB.53.3764

R. Asahi, 1999, Phys. Rev. B, 59, 7486, 10.1103/PhysRevB.59.7486

R. Asahi, 2000, Phys. Rev. B, 62, 2552, 10.1103/PhysRevB.62.2552

L. Hedin, 1965, Phys. Rev., 139, A796, 10.1103/PhysRev.139.A796

E. Wimmer, 1981, Phys. Rev. B, 24, 864, 10.1103/PhysRevB.24.864

L. Hedin, 1971, J. Phys. C, 4, 2064, 10.1088/0022-3719/4/14/022

J. P. Perdew, 1992, Phys. Rev. B, 46, 6671, 10.1103/PhysRevB.46.6671

1965, Table of Interatomic Distances and Configuration in Molecules and Ions, Supplement 1956–1959

V. Moruzzi, 1978, Calculated Electronic Properties of Metals

C. D. Gelatt,Jr., 1983, Phys. Rev. B, 27, 2005, 10.1103/PhysRevB.27.2005

F. R. de Boer, 1988, Cohesion in Metals

W. T. Geng, 1999, Chin. J. Comput. Phys., 16, 372

W. A. Harrison, 1987, Phys. Rev. B, 36, 2695, 10.1103/PhysRevB.36.2695

W. R. L. Lambrecht, 2000, Phys. Rev. B, 62, 13, 10.1103/PhysRevB.62.13

H. J. Monkhorst, 1976, Phys. Rev. B, 13, 5188, 10.1103/PhysRevB.13.5188

W. Lengauer, 1988, J. Solid State Chem., 76, 412, 10.1016/0022-4596(88)90236-8

V. A. Gubanov, 1996, Phys. Rev. B, 53, 4377, 10.1103/PhysRevB.53.4377

K. T. Park, 1984, J. Phys. C, 20, 1241, 10.1088/0022-3719/20/9/014

M. van Schilfgaarde, 1997, J. Cryst. Growth, 178, 8, 10.1016/S0022-0248(97)00073-0

A. N. Christiansen, 1978, Acta Chem. Scand., Ser. A, 32, 87, 10.3891/acta.chem.scand.32a-0087

B. R. Zhao, 1984, Phys. Rev. B, 29, 6198, 10.1103/PhysRevB.29.6198

P. Villars, 1985, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases