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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

Ben-Gurion University of the Negev
Technion-Israel Institute of Technology
University of Haifa
Max Planck Institute for Solid State Research

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

42 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	107-111
Lapu skaits	5
Žurnāls	Solid State Ionics
Sējums	173
Izdevuma numurs	1-4 SPEC. ISS.
DOIs	https://doi.org/10.1016/j.ssi.2004.07.060
Publikācijas statuss	Publicēts - 30 sept. 2004

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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.\}",

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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

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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.

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