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A first-principles DFT study of un bulk and (001) surface : Comparative LCAO and PW calculations. / Evarestov, R. A.; Bandura, A. V.; Losev, M. V.; Kotomin, E. A.; Zhukovskii, Yu F.; Bocharov, D.

в: Journal of Computational Chemistry, Том 29, № 13, 01.10.2008, стр. 2079-2087.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Evarestov, RA, Bandura, AV, Losev, MV, Kotomin, EA, Zhukovskii, YF & Bocharov, D 2008, 'A first-principles DFT study of un bulk and (001) surface: Comparative LCAO and PW calculations', Journal of Computational Chemistry, Том. 29, № 13, стр. 2079-2087. https://doi.org/10.1002/jcc.21023

APA

Evarestov, R. A., Bandura, A. V., Losev, M. V., Kotomin, E. A., Zhukovskii, Y. F., & Bocharov, D. (2008). A first-principles DFT study of un bulk and (001) surface: Comparative LCAO and PW calculations. Journal of Computational Chemistry, 29(13), 2079-2087. https://doi.org/10.1002/jcc.21023

Vancouver

Evarestov RA, Bandura AV, Losev MV, Kotomin EA, Zhukovskii YF, Bocharov D. A first-principles DFT study of un bulk and (001) surface: Comparative LCAO and PW calculations. Journal of Computational Chemistry. 2008 Окт. 1;29(13):2079-2087. https://doi.org/10.1002/jcc.21023

Author

Evarestov, R. A. ; Bandura, A. V. ; Losev, M. V. ; Kotomin, E. A. ; Zhukovskii, Yu F. ; Bocharov, D. / A first-principles DFT study of un bulk and (001) surface : Comparative LCAO and PW calculations. в: Journal of Computational Chemistry. 2008 ; Том 29, № 13. стр. 2079-2087.

BibTeX

@article{bf66a8ebdcdf48faa5a797855cfef954,
title = "A first-principles DFT study of un bulk and (001) surface: Comparative LCAO and PW calculations",
abstract = "LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low temperatures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and electronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approaches.",
keywords = "Actinides, First-principles calculations, Uranium nitride",
author = "Evarestov, {R. A.} and Bandura, {A. V.} and Losev, {M. V.} and Kotomin, {E. A.} and Zhukovskii, {Yu F.} and D. Bocharov",
year = "2008",
month = oct,
day = "1",
doi = "10.1002/jcc.21023",
language = "English",
volume = "29",
pages = "2079--2087",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "13",

}

RIS

TY - JOUR

T1 - A first-principles DFT study of un bulk and (001) surface

T2 - Comparative LCAO and PW calculations

AU - Evarestov, R. A.

AU - Bandura, A. V.

AU - Losev, M. V.

AU - Kotomin, E. A.

AU - Zhukovskii, Yu F.

AU - Bocharov, D.

PY - 2008/10/1

Y1 - 2008/10/1

N2 - LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low temperatures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and electronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approaches.

AB - LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low temperatures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and electronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approaches.

KW - Actinides

KW - First-principles calculations

KW - Uranium nitride

UR - http://www.scopus.com/inward/record.url?scp=50149094257&partnerID=8YFLogxK

U2 - 10.1002/jcc.21023

DO - 10.1002/jcc.21023

M3 - Article

AN - SCOPUS:50149094257

VL - 29

SP - 2079

EP - 2087

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 13

ER -

ID: 43150047