Abstract
The pseudopotentials constructed in relativistic calculations for free atoms (relativistic core pseudopotentials—RCP) are used in the scalar-relativistic calculations of molecules and crystals, on the assumption that RCP rather accurately reflects one-electron states and properties of a system.
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References
R.A. Evarestov, V.P. Smirnov, Site Symmetry in Crystals: Theory and Applications, 2nd edn. Springer Series in Solid State Sciences, vol. 108 (Springer, Berlin, 1997)
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
Gaussian 03, Revision C.02, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004, http://www.gaussian.com/citation.htm
J.P. Perdew, A. Zunger, Phys. Rev. B 45, 13244 (1992)
A.D. Becke, J. Chem. Phys. 98, 1372, 5468 (1993)
M. Ernzerhof, G.E. Scuseria, J. Chem. Phys. 110, 5029 (1999)
I.D. Prodan, G.E. Scuseria, R.L. Martin, Phys. Rev. B 73, 045104 (2006)
S.F. Boys, F. Bernardi, Molec. Phys. 19, 553 (1970)
T. Bredow, K. Jug, R.A. Evarestov, Phys. Stat. Sol. (b) 243, R10 (2006)
I.D. Prodan, G.E. Scuseria, R.L. Martin, Phys. Rev. B 76, 033101 (2007)
R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, P. D’Arco, M. Llunell, CRYSTAL09 User’s Manual (University of Torino, Torino, 2010)
G. Kresse, J. Furthmuller, VASP the Guide (Universität Wien, Wien, 2007)
Y.K. Han, J. Comput. Chem. 22, 2010 (2001)
R.A. Evarestov, A.I. Panin, A.V. Bandura, Russ. J. Gen. Chem. 78, 1823 (2008)
M. Pepper, B.E. Bursten, Chem. Rev. 91, 719 (1991)
I.A. Parsons, S.J. Till, J. Chem. Soc. Faraday Trans. 89, 25 (1993)
J. Onue, K. Takeuchi, H. Nakamatsu, T. Mikoyama, R. Sekine, B. Kim, H. Adachi, J. Chem. Phys. 99, 6810 (1993)
M.S. Dresselhaus, G. Dresselhaus, A. Jorio, Group Theory. Application to the Physics of Condensed Matter (Springer Verlag, Berlin Heidelberg, 2008)
A. Rosen, Chem. Phys. Lett. 55, 311 (1978)
G.L. Malli, J. Styszynski, J. Chem. Phys. 104, 1012 (1996)
W.A. De Jong, W.C. Nieuwpoort, Intern. J. Quant. Chem. 58, 203 (1996)
J.E. Peralta, E.R. Batista, G.E. Scuseria, R.L. Martin, J. Chem. Theory Comput. 1, 612 (2005)
T. Yanai, R.J. Harrison, T. Nakajima, Y. Ishikawa, K. Hirao, Intern. J. Quant. Chem. 107, 1382 (2007)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)
P.J. Hay, R.L. Martin, J. Chem. Phys. 109, 3875 (1998)
W.A. De Jong, R.J. Harrison, J.A. Nichols, D.A. Dixon, Teor. Chem. Acc. 107, (2001)
L.R. Kahn, P.J. Hay, R.D. Cowan, J. Chem. Phys. 68, 2386 (1978)
W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994)
Gaussian Basis Set Order Form (2008). URL: http://www.emsl.pnl.gov/forms/basisform.html.
H.M. Seip, Acta. Chem. Scand. 19, 1955 (1965)
N. Martensson, P.-A. Malmquist, S. Swensson, B. Johansson, J. Chem. Phys. 80, 5458 (1984)
R.N. Compton, J. Chem. Phys. 66, 4478 (1977)
J.L. Beauchamp, J. Chem. Phys. 64, 928 (1976)
N.P. Galkin, Y.N. Toumanov, Russ. Chem. Rev. 40, 154 (1971)
R.S. McPowell, L.B. Asprey, R.T. Paine, J. Chem. Phys. 61 3571 (1974)
Y. Yun, H. Kim, K. Park, Nucl. Eng. Technol. 37, 293 (2005)
D. Gryaznov, S. Rashkeev, E.A. Kotomin, E. Heifets, Y. Zhukovskii, Nucl. Instr. Method Phys. Res. B 268, 3090 (2010)
H. Young-Kyu, H. Kimihiko, J. Chem. Phys. 113, 7345 (2000)
F.N. Skomurski, L.C. Schuller, R.C. Ewing, U. Becker, J. Nucl. Mater. 375, 290 (2008)
A.H.H. tan, M. Abramowski, R.W. Grimes, S. Owens, Phys. Rev. B 72, 035457 (2005)
Y. Yun, P.M. Oppeneer, MRS Bull. 36, 178 (2011)
P. Tiwary, A. van de Walde, N. Gronbech-Jensen, Phys. Rev. B 80, 174302 (2009)
ECP Pseudopotentials. Institute for Theoretical Chemistry, University of Stuttgart, 2008. URL: http://www.theochem.uni-stuttgart.de.
T. Maehira, T. Hotta, J. Magn. Magn. Mater. 310, 754 (2007)
J.C. Boettger, A.K. Ray, Int. J. Quant. Chem. 80, 824 (2000)
R. Evarestov, A. Bandura, E. Blokhin, Acta Mater. 57, 600 (2009)
B.J. Jaques, B.M. Marx, A.S. Hamdy, D.P. Butt, J. Nucl. Mater. 381, 309 (2008)
M. Marutzky, U. Barkov, J. Schoenes, R.J. Troc, J. Magn. Magn. Mater. 299, 225 (2006)
M. Samsel-Czekala, E. Talik, P.de V. Du Plessis, H. Misorek, C. Sulkowski, Phys. Rev. B 76, 144426 (2007)
P.F. Weck, E. Kim, N. Balakrishnan, F. Poineau, C.B. Yeamans, K.R. Czerwinski, Chem. Phys. Lett. 443, 82 (2007)
R.A. Evarestov, M.V. Losev, A.I. Panin, N.S. Mosyagin, A.V. Titov, Phys. Stat. Sol. (b) 245, 114 (2008)
M. Freyss, T. Petit, J.P. Crocombette, J. Nucl. Mat. 347, 44 (2005)
P. Weinberger, C.P. Mallett, R. Podloucky, A.J. Neckel, J. Phys. C Solid State Phys. 13, 173 (1980)
M.S. Brooks, J. Phys. F Met. Phys. 14, 639 (1984)
E.A. Kotomin, Yu.A. Mastrikov, Yu.F. Zhukovskii, P. Van Ufflen, V.V. Rondinella, Phys. Stat. Sol. (c) 4, 1193 (2007)
E.A. Kotomin, R.W. Grimes, Yu. Mastrikov, N.J. Ashley, J. Phys. Cond. Mat 19, 106208 (2007)
Z. Yongbin, M. Daqiao, Z. Zhenghe, N. Meizhong, Chin. J. Chem. Phys. 18, 735 (2005)
D. Sedmidubsky, R.J.M. Konings, P. Novak, J. Nucl. Mat. 344, 40 (2005)
R. Atta-Fynn, A.K. Ray, Phys. Rev. B 76, 115101 (2007)
R.A. Evarestov, A.I. Panin, A.V. Bandura, M.V. Losev, J. Phys. Conf. Ser. 117, 012015 (2008)
N.S. Mosyagin, A.N. Petrov, A.V. Titov, I.I. Tupitsyn, Progr. Theor. Chem. Phys. B 15, 229 (2006)
B.D. Bunday, Basic Optimization Methods (Edward Arnold, London, 1984)
R.A. Evarestov, A.V. Bandura, M.V. Losev, E.A. Kotomin, Yu.F. Zhukovskii, D. Bocharov, J. Comput. Chem. 29, 2079 (2008)
T. Ito, H. Kumigashira, S. Souma, T. Tahakashi, T. Suzuki, J. Magn. Magn. Mater. 68, 226 (2001)
R.A. Evarestov, A.V. Bandura, V.E. Alexandrov, Surf. Sci. 601, 1844 (2007)
F.N. Skomurski, R.C. Ewing, A.L. Rohl, J.D. Gale, U. Becker, Am. Mineral. 91, 1761 (2006)
D. Bocharov, Yu. Zhukovskii, D. Gryaznov, E.A. Kotomin, First principles simulations on surface properties and oxidation of nitride nuclear fuels. Chapter in the book: Advances in Nuclear Fuel (InTech Open Access Publisher, Rijeka, 2012, ISBN 978-953-308-41-7)
Yu.F. Zhukovskii, P.W.M. Jacobs, M. Caus, J. Phys. Chem. Solids 64, 1317 (2003)
S. Piskunov, Yu.F. Zhukovskii, E.A. Kotomin, E. Heifets, D.E. Ellis, MRS Proc. 894, LL08-05 (2006)
Yu.F. Zhukovskii, D. Bocharov, E.A. Kotomin, R.A. Evarestov, A.V. Bandura, Surf. Sci. 603, 50 (2009)
Yu.F. Zhukovskii, D. Bocharov, E.A. Kotomin, J. Nucl. Mater. 393, 504 (2009)
D. Bocharov, D. Gryaznov, Yu.F. Zhukovskii, E.A. Kotomin, Surf. Sci. 605, 396 (2011)
D. Bocharov, D. Gryaznov, Yu.F. Zhukovskii, E.A. Kotomin, J. Nucl. Mater. 416, 200 (2011)
E.A. Kotomin, Yu.A. Mastrikov, J. Nucl. Mater. 377, 492 (2008)
R.A. Evarestov, Quantum Chemistry of Solids. The LCAO First Principles Treatment of Crystals, vol. 153, Springer Series in Solid State Sciences (Springer, Berlin, 2007)
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Evarestov, R.A. (2012). LCAO Calculations on Uranium Nitrides. In: Quantum Chemistry of Solids. Springer Series in Solid-State Sciences, vol 153. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-30356-2_12
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