Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li0.50Co0.25TiO(PO4): An ab-initio study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884007" target="_blank" >RIV/60076658:12520/12:43884007 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jallcom.2012.02.175" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2012.02.175</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2012.02.175" target="_blank" >10.1016/j.jallcom.2012.02.175</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li0.50Co0.25TiO(PO4): An ab-initio study

Popis výsledku v původním jazyce

The X-ray diffraction for Li0.50Co0.25TiO(PO4), was used as a starting point to perform structural optimization by minimizing the forces acting on the atoms. We have performed a comprehensive theoretical study of electronic properties, including magneto-optic Kerr effect, of titanium oxyphosphates Li0.50Co0.25TiO(PO4) in the ferromagnetic phase. The generalized gradient approximation (GGA) exchange-correlation potential was applied within the full potential linear augmented plane wave (FP-LAPW) method.The total energy of the ferromagnetic state is 0.72 eV less than that of the paramagnetic state. The total moment is found to be 2.99 mu(B) with a major contribution of 2.47 mu(B) coming from the Co atoms. In addition, we have calculated the total and partial densities of states. The electron charge densities and the bonding properties are analyzed and discussed. As a remarkable finding we note that the ferromagnetic Li0.50Co0.25TiO(PO4), is semiconducting with energy gap of about 1.2 eV

Název v anglickém jazyce

Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li0.50Co0.25TiO(PO4): An ab-initio study

Popis výsledku anglicky

The X-ray diffraction for Li0.50Co0.25TiO(PO4), was used as a starting point to perform structural optimization by minimizing the forces acting on the atoms. We have performed a comprehensive theoretical study of electronic properties, including magneto-optic Kerr effect, of titanium oxyphosphates Li0.50Co0.25TiO(PO4) in the ferromagnetic phase. The generalized gradient approximation (GGA) exchange-correlation potential was applied within the full potential linear augmented plane wave (FP-LAPW) method.The total energy of the ferromagnetic state is 0.72 eV less than that of the paramagnetic state. The total moment is found to be 2.99 mu(B) with a major contribution of 2.47 mu(B) coming from the Co atoms. In addition, we have calculated the total and partial densities of states. The electron charge densities and the bonding properties are analyzed and discussed. As a remarkable finding we note that the ferromagnetic Li0.50Co0.25TiO(PO4), is semiconducting with energy gap of about 1.2 eV

Druh

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

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

—

Svazek periodika

527

Číslo periodika v rámci svazku

06

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

7

Strana od-do

233-239

Kód UT WoS článku

000302776600038

EID výsledku v databázi Scopus

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