Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012447" target="_blank" >RIV/60076658:12640/10:00012447 - 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

Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite

Popis výsledku v původním jazyce

First-principles study of the structural, elastic, magnetic and electronic properties of the cubic perovskite SrFeO3 and BaFeO3 has been performed using the full-potential linear muffin-tin orbital (FP-LMTO) method within the local spin density approximation (LSDA). The calculated equilibrium lattice constant of SrFeO3 is in good agreement with the available theoretical results. The independent elastic constants C-ij, bulk modulus B and its pressure derivatives B', Shear modulus G, Young's modulus E andPoisson's ratio v are obtained for both compounds. From the analysis of the ratio of shear to bulk modulus, it is found that SrFO3 (BaFeO3) is ductile (brittle) in nature. Band structures, total and partial densities of states show that the orbitals formed by Fe-O band have a primary importance in the determination of the electronic properties of the studied compounds. The calculated magnetic properties show that the magnetic moment of Fe is much higher and the contribution of the (Sr,

Název v anglickém jazyce

Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite

Popis výsledku anglicky

First-principles study of the structural, elastic, magnetic and electronic properties of the cubic perovskite SrFeO3 and BaFeO3 has been performed using the full-potential linear muffin-tin orbital (FP-LMTO) method within the local spin density approximation (LSDA). The calculated equilibrium lattice constant of SrFeO3 is in good agreement with the available theoretical results. The independent elastic constants C-ij, bulk modulus B and its pressure derivatives B', Shear modulus G, Young's modulus E andPoisson's ratio v are obtained for both compounds. From the analysis of the ratio of shear to bulk modulus, it is found that SrFO3 (BaFeO3) is ductile (brittle) in nature. Band structures, total and partial densities of states show that the orbitals formed by Fe-O band have a primary importance in the determination of the electronic properties of the studied compounds. The calculated magnetic properties show that the magnetic moment of Fe is much higher and the contribution of the (Sr,

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Physica B - Condensed Matter

ISSN

0921-4526

e-ISSN

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Svazek periodika

405

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

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Kód UT WoS článku

000280897500001

EID výsledku v databázi Scopus

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