Standard

Wannier-type atomic orbitals for periodic systems. / Evarestov, R. A.; Smirnov, V. P.; Usvyat, D. E.

In: Theoretical Chemistry Accounts, Vol. 114, No. 1-3, 09.2005, p. 19-28.

Research output: Contribution to journal › Article › peer-review

Harvard

Evarestov, RA, Smirnov, VP & Usvyat, DE 2005, 'Wannier-type atomic orbitals for periodic systems', Theoretical Chemistry Accounts, vol. 114, no. 1-3, pp. 19-28. https://doi.org/10.1007/s00214-005-0639-y

APA

Evarestov, R. A., Smirnov, V. P., & Usvyat, D. E. (2005). Wannier-type atomic orbitals for periodic systems. Theoretical Chemistry Accounts, 114(1-3), 19-28. https://doi.org/10.1007/s00214-005-0639-y

Vancouver

Evarestov RA, Smirnov VP, Usvyat DE. Wannier-type atomic orbitals for periodic systems. Theoretical Chemistry Accounts. 2005 Sep;114(1-3):19-28. https://doi.org/10.1007/s00214-005-0639-y

Author

Evarestov, R. A. ; Smirnov, V. P. ; Usvyat, D. E. / Wannier-type atomic orbitals for periodic systems. In: Theoretical Chemistry Accounts. 2005 ; Vol. 114, No. 1-3. pp. 19-28.

BibTeX

@article{6298305142504c1b8cf4b6302258e7bc,
title = "Wannier-type atomic orbitals for periodic systems",
abstract = "The results of an application of Wannier-type atomic orbitals for calculations of local properties of electronic structure for periodic systems (atomic charges and covalencies, bond orders and total valencies), published earlier by the authors, are summarized. The numerical results are given for bulk crystals with the perovskite structure ATiO3, A=Sr,Ba,Pb and LaMnO3 (the Bloch functions are calculated in LCAO basis), for bulk MgO crystal (the Bloch functions are calculated both in LCAO and PW basis) and for the two periodic slab models of surfaces (001) of MgO and (110) of rutile TiO2.",
keywords = "Chemical bonding, Electronic structure, MgO, Perovskites, Population analysis, Rutile, Slab, Wannier functions",
author = "Evarestov, {R. A.} and Smirnov, {V. P.} and Usvyat, {D. E.}",
year = "2005",
month = sep,
doi = "10.1007/s00214-005-0639-y",
language = "English",
volume = "114",
pages = "19--28",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer Nature",
number = "1-3",

}

RIS

TY - JOUR

T1 - Wannier-type atomic orbitals for periodic systems

AU - Evarestov, R. A.

AU - Smirnov, V. P.

AU - Usvyat, D. E.

PY - 2005/9

Y1 - 2005/9

N2 - The results of an application of Wannier-type atomic orbitals for calculations of local properties of electronic structure for periodic systems (atomic charges and covalencies, bond orders and total valencies), published earlier by the authors, are summarized. The numerical results are given for bulk crystals with the perovskite structure ATiO3, A=Sr,Ba,Pb and LaMnO3 (the Bloch functions are calculated in LCAO basis), for bulk MgO crystal (the Bloch functions are calculated both in LCAO and PW basis) and for the two periodic slab models of surfaces (001) of MgO and (110) of rutile TiO2.

AB - The results of an application of Wannier-type atomic orbitals for calculations of local properties of electronic structure for periodic systems (atomic charges and covalencies, bond orders and total valencies), published earlier by the authors, are summarized. The numerical results are given for bulk crystals with the perovskite structure ATiO3, A=Sr,Ba,Pb and LaMnO3 (the Bloch functions are calculated in LCAO basis), for bulk MgO crystal (the Bloch functions are calculated both in LCAO and PW basis) and for the two periodic slab models of surfaces (001) of MgO and (110) of rutile TiO2.

KW - Chemical bonding

KW - Electronic structure

KW - MgO

KW - Perovskites

KW - Population analysis

KW - Rutile

KW - Slab

KW - Wannier functions

UR - http://www.scopus.com/inward/record.url?scp=25144433783&partnerID=8YFLogxK

U2 - 10.1007/s00214-005-0639-y

DO - 10.1007/s00214-005-0639-y

M3 - Article

AN - SCOPUS:25144433783

VL - 114

SP - 19

EP - 28

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 1-3

ER -

ID: 84353618