Standard

Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces. / Evarestov, R. A.; Kotomin, E. A.; Heifets, E.; Maier, J.; Borstel, G.

In: Solid State Communications, Vol. 127, No. 5, 07.2003, p. 367-371.

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

Harvard

Evarestov, RA, Kotomin, EA, Heifets, E, Maier, J & Borstel, G 2003, 'Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces', Solid State Communications, vol. 127, no. 5, pp. 367-371. https://doi.org/10.1016/S0038-1098(03)00440-X

APA

Evarestov, R. A., Kotomin, E. A., Heifets, E., Maier, J., & Borstel, G. (2003). Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces. Solid State Communications, 127(5), 367-371. https://doi.org/10.1016/S0038-1098(03)00440-X

Vancouver

Evarestov RA, Kotomin EA, Heifets E, Maier J, Borstel G. Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces. Solid State Communications. 2003 Jul;127(5):367-371. https://doi.org/10.1016/S0038-1098(03)00440-X

Author

Evarestov, R. A. ; Kotomin, E. A. ; Heifets, E. ; Maier, J. ; Borstel, G. / Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces. In: Solid State Communications. 2003 ; Vol. 127, No. 5. pp. 367-371.

BibTeX

@article{fa8f7a31cdfd4158ba71a99cf99ff71d,
title = "Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces",
abstract = "The results of ab initio Hartee-fock calculations of the LaMnO3(110) surface were presented. The properties of a stoichiometric surface were compared with oxygen vacancies by using seven-plane slabs, periodic in 2D and containing three formula units. The surface energy before and after relaxation, for both ferromagnetic and antiferromagnetic spin orderings in a slab was also calculated.",
keywords = "A. Surfaces and Interfaces, D. Electronic band structure",
author = "Evarestov, {R. A.} and Kotomin, {E. A.} and E. Heifets and J. Maier and G. Borstel",
note = "Funding Information: This study was partly supported by the German-Israeli Foundation (project # GIF G-703-41.10/2001 to E.K. and J.M.), and DOE grant DE-FC26-02NT41631 (E.H.). All calculations were performed in the Computer Center of Petrodvoretz Telecommunication Center of St. Petersburg State University. R.A. is indebted to the University of Osnabrueck and the Max Planck Institute in Stuttgart for a hospitality during his short visits there. The authors also thank J. Fleig, S. Dorfman, W.A. Goddard III, C.H. Patterson, T.A. Kaplan, Y.-S. Su, R. de Souza, R. Vogelgesang, and S. Piskunov for fruitful discussions and help.",
year = "2003",
month = jul,
doi = "10.1016/S0038-1098(03)00440-X",
language = "English",
volume = "127",
pages = "367--371",
journal = "Solid State Communications",
issn = "0038-1098",
publisher = "Elsevier",
number = "5",

}

RIS

TY - JOUR

T1 - Ab initio Hartree-Fock calculations of LaMnO3 (1 1 0) surfaces

AU - Evarestov, R. A.

AU - Kotomin, E. A.

AU - Heifets, E.

AU - Maier, J.

AU - Borstel, G.

N1 - Funding Information: This study was partly supported by the German-Israeli Foundation (project # GIF G-703-41.10/2001 to E.K. and J.M.), and DOE grant DE-FC26-02NT41631 (E.H.). All calculations were performed in the Computer Center of Petrodvoretz Telecommunication Center of St. Petersburg State University. R.A. is indebted to the University of Osnabrueck and the Max Planck Institute in Stuttgart for a hospitality during his short visits there. The authors also thank J. Fleig, S. Dorfman, W.A. Goddard III, C.H. Patterson, T.A. Kaplan, Y.-S. Su, R. de Souza, R. Vogelgesang, and S. Piskunov for fruitful discussions and help.

PY - 2003/7

Y1 - 2003/7

N2 - The results of ab initio Hartee-fock calculations of the LaMnO3(110) surface were presented. The properties of a stoichiometric surface were compared with oxygen vacancies by using seven-plane slabs, periodic in 2D and containing three formula units. The surface energy before and after relaxation, for both ferromagnetic and antiferromagnetic spin orderings in a slab was also calculated.

AB - The results of ab initio Hartee-fock calculations of the LaMnO3(110) surface were presented. The properties of a stoichiometric surface were compared with oxygen vacancies by using seven-plane slabs, periodic in 2D and containing three formula units. The surface energy before and after relaxation, for both ferromagnetic and antiferromagnetic spin orderings in a slab was also calculated.

KW - A. Surfaces and Interfaces

KW - D. Electronic band structure

UR - http://www.scopus.com/inward/record.url?scp=0043166627&partnerID=8YFLogxK

U2 - 10.1016/S0038-1098(03)00440-X

DO - 10.1016/S0038-1098(03)00440-X

M3 - Article

AN - SCOPUS:0043166627

VL - 127

SP - 367

EP - 371

JO - Solid State Communications

JF - Solid State Communications

SN - 0038-1098

IS - 5

ER -

ID: 84355142