GGA+U calculations of correlated spin excitations in LaCoO3.

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

GGA+U calculations of correlated spin excitations in LaCoO3.

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

GGA+U calculations of correlated spin excitations in LaCoO3.

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Physical Review. B

ISSN

1098-0121

e-ISSN

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Svazek periodika

79

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

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Kód UT WoS článku

000262977900077

EID výsledku v databázi Scopus

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