GGA+U calculations of correlated spin excitations in LaCoO3.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F09%3A00331997" target="_blank" >RIV/68378271:_____/09:00331997 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

GGA+U calculations of correlated spin excitations in LaCoO3.

Original language description

GGA+U calculation study of many various Co3+ spin configurations for the model structures of LaCoO3 was performed. In addition to the nonmagnetic ground state based on the low-spin (LS) Co3+, the calculations evidence a number of stationary states basedon the combinations of LS, high-spin (HS), and intermediate-spin (IS) Co3+ species. The stability of individual spin states is strongly conditioned by the character of neighboring spin states. If the amount of excited magnetic Co3+ ions in the LS matrixis small, their state is always of the HS kind. With an increasing number of Co3+ in HS states, a preference for antiparallel orientation of their spins appears and, at the same time, strong HS-HS nearest-neighbor correlations are evidenced. When the HSpopulation in the LS matrix approaches a theoretical limit 1:1, further excitation to the HS state is hindered and alternative configurations based on clustering of the IS states become energetically favorable.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Review. B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

79

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000262977900077

EID of the result in the Scopus database

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