GGA U study on phase transition, optoelectronic and magnetic properties of AmO2 with spin-orbit coupling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43927391" target="_blank" >RIV/49777513:23640/15:43927391 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1010/j.jmmm.2015.08.020" target="_blank" >http://dx.doi.org/10.1010/j.jmmm.2015.08.020</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1010/j.jmmm.2015.08.020" target="_blank" >10.1010/j.jmmm.2015.08.020</a>

Jazyk výsledku

angličtina

Název v původním jazyce

GGA U study on phase transition, optoelectronic and magnetic properties of AmO2 with spin-orbit coupling

Popis výsledku v původním jazyce

In this work, we have investigated the structural, phase transition, optoelectronic and magnetic properties of AmO2 using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The exchange-correlation potential was treated with the generalized gradient approximation (GGA).Moreover, the GGA+U approximation (where U denotes the Hubbard Coulomb energy U term) is employed to treat the f electrons properly.The structurally stable AmO2 compound is the Fm3m phase and at a pressure between 40 and 60 GPa underwent a phase transition to the Pnma phase. Our present calculations have considered ferromagnetic and simple antiferromagnetic ground states and the AF state is favored. However, the experimental situation suggests a complex magnetic structure, perhaps involving multi polar ordering. Our band structure calculation with GGA and GGA+U predicted the metallic behavior of AmO2; however, with the spin-orbit coupling (SOC) added to the Coulomb energy U term, s

Název v anglickém jazyce

GGA U study on phase transition, optoelectronic and magnetic properties of AmO2 with spin-orbit coupling

Popis výsledku anglicky

In this work, we have investigated the structural, phase transition, optoelectronic and magnetic properties of AmO2 using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The exchange-correlation potential was treated with the generalized gradient approximation (GGA).Moreover, the GGA+U approximation (where U denotes the Hubbard Coulomb energy U term) is employed to treat the f electrons properly.The structurally stable AmO2 compound is the Fm3m phase and at a pressure between 40 and 60 GPa underwent a phase transition to the Pnma phase. Our present calculations have considered ferromagnetic and simple antiferromagnetic ground states and the AF state is favored. However, the experimental situation suggests a complex magnetic structure, perhaps involving multi polar ordering. Our band structure calculation with GGA and GGA+U predicted the metallic behavior of AmO2; however, with the spin-orbit coupling (SOC) added to the Coulomb energy U term, s

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

396

Číslo periodika v rámci svazku

prosinec 2015

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

190-197

Kód UT WoS článku

000360652700030

EID výsledku v databázi Scopus

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