Ab initio calculations of atomic an electronic structure of LaMnO 3 and SrMnO3

D. Fuks; S. Dorfman; J. Felsteiner; L. Bakaleinikov; A. Gordon; E. A. Kotomin

doi:10.1016/j.ssi.2004.07.060

Ab initio calculations of atomic an electronic structure of LaMnO ₃ and SrMnO₃

D. Fuks
, S. Dorfman
, J. Felsteiner
, L. Bakaleinikov
, A. Gordon
, E. A. Kotomin

Department of Materials Engineering

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

42 Scopus citations

Abstract

We performed first-principles DFT calculations of the atomic and electronic structure of pure LaMnO₃ and SrMnO₃ and their solid solution with Sr doping of 12.5%. We discuss the band structure, density of states (DOS), and the electronic density distribution. These calculations serve as a first step for the study of thermodynamics of La□Sr _(1-□)MnO₃ solid solutions and, in particular, for an analysis of the Sr impurity spatial distribution in the host LaMnO₃ matrix, which is important for the giant magnetoresistance and fuel cell applications of this solid solution.

Original language	English
Pages (from-to)	107-111
Number of pages	5
Journal	Solid State Ionics
Volume	173
Issue number	1-4 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.ssi.2004.07.060
State	Published - 30 Sep 2004

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Ab initio
Calculations
LaMnO
SrMnO

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

Access to Document

10.1016/j.ssi.2004.07.060

Cite this

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title = "Ab initio calculations of atomic an electronic structure of LaMnO 3 and SrMnO3",

abstract = "We performed first-principles DFT calculations of the atomic and electronic structure of pure LaMnO3 and SrMnO3 and their solid solution with Sr doping of 12.5\%. We discuss the band structure, density of states (DOS), and the electronic density distribution. These calculations serve as a first step for the study of thermodynamics of La□Sr (1-□)MnO3 solid solutions and, in particular, for an analysis of the Sr impurity spatial distribution in the host LaMnO3 matrix, which is important for the giant magnetoresistance and fuel cell applications of this solid solution.",

keywords = "Ab initio, Calculations, LaMnO, SrMnO",

author = "D. Fuks and S. Dorfman and J. Felsteiner and L. Bakaleinikov and A. Gordon and Kotomin, \{E. A.\}",

year = "2004",

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doi = "10.1016/j.ssi.2004.07.060",

language = "English",

volume = "173",

pages = "107--111",

journal = "Solid State Ionics",

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T1 - Ab initio calculations of atomic an electronic structure of LaMnO 3 and SrMnO3

AU - Fuks, D.

AU - Dorfman, S.

AU - Felsteiner, J.

AU - Bakaleinikov, L.

AU - Gordon, A.

AU - Kotomin, E. A.

PY - 2004/9/30

Y1 - 2004/9/30

N2 - We performed first-principles DFT calculations of the atomic and electronic structure of pure LaMnO3 and SrMnO3 and their solid solution with Sr doping of 12.5%. We discuss the band structure, density of states (DOS), and the electronic density distribution. These calculations serve as a first step for the study of thermodynamics of La□Sr (1-□)MnO3 solid solutions and, in particular, for an analysis of the Sr impurity spatial distribution in the host LaMnO3 matrix, which is important for the giant magnetoresistance and fuel cell applications of this solid solution.

AB - We performed first-principles DFT calculations of the atomic and electronic structure of pure LaMnO3 and SrMnO3 and their solid solution with Sr doping of 12.5%. We discuss the band structure, density of states (DOS), and the electronic density distribution. These calculations serve as a first step for the study of thermodynamics of La□Sr (1-□)MnO3 solid solutions and, in particular, for an analysis of the Sr impurity spatial distribution in the host LaMnO3 matrix, which is important for the giant magnetoresistance and fuel cell applications of this solid solution.

KW - Ab initio

KW - Calculations

KW - LaMnO

KW - SrMnO

UR - https://www.scopus.com/pages/publications/10044296000

U2 - 10.1016/j.ssi.2004.07.060

DO - 10.1016/j.ssi.2004.07.060

M3 - Article

AN - SCOPUS:10044296000

SN - 0167-2738

VL - 173

SP - 107

EP - 111

JO - Solid State Ionics

JF - Solid State Ionics

IS - 1-4 SPEC. ISS.

ER -