Structural, electronic and magnetic properties of new full Heusler alloys Rh(2)CrZ (Z = Al, Ga, In): First-principles calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F19%3A00340846" target="_blank" >RIV/68407700:21220/19:00340846 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.cjph.2019.04.002" target="_blank" >https://doi.org/10.1016/j.cjph.2019.04.002</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cjph.2019.04.002" target="_blank" >10.1016/j.cjph.2019.04.002</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural, electronic and magnetic properties of new full Heusler alloys Rh(2)CrZ (Z = Al, Ga, In): First-principles calculations

Popis výsledku v původním jazyce

First-principles calculations based on the density functional theory (DFT) within full-potential linearized augmented plane wave method (FP-LAPW) were carried out to investigate the structural, electronic and magnetic properties of Rh(2)CrZ (Z = Al, Ga, In) Heusler alloys. The electron exchange-correlation energyis described by the generalized gradient approximation (GGA-PBE), Tran and Blaha modified Becke-Johnson (TB-mBJ) potential and GGA + U (U is Hubbard correction). The present work reveals the stability of Rh(2)CrZ (Z = Al, Ga, In) Heusler in Cu2MnAl-type structure. The negative value of formation energy in Rh(2)CrZ (Z = Al, Ga, In) alloys indicates that these compounds can be synthesize experimentally. Rh(2)CrZ (Z = Al, Ga) are half metal ferromagnets and expected to be potential candidatefor application in spintronics. However, Rh2CrIn is nearly half metallic behavior.

Název v anglickém jazyce

Structural, electronic and magnetic properties of new full Heusler alloys Rh(2)CrZ (Z = Al, Ga, In): First-principles calculations

Popis výsledku anglicky

First-principles calculations based on the density functional theory (DFT) within full-potential linearized augmented plane wave method (FP-LAPW) were carried out to investigate the structural, electronic and magnetic properties of Rh(2)CrZ (Z = Al, Ga, In) Heusler alloys. The electron exchange-correlation energyis described by the generalized gradient approximation (GGA-PBE), Tran and Blaha modified Becke-Johnson (TB-mBJ) potential and GGA + U (U is Hubbard correction). The present work reveals the stability of Rh(2)CrZ (Z = Al, Ga, In) Heusler in Cu2MnAl-type structure. The negative value of formation energy in Rh(2)CrZ (Z = Al, Ga, In) alloys indicates that these compounds can be synthesize experimentally. Rh(2)CrZ (Z = Al, Ga) are half metal ferromagnets and expected to be potential candidatefor application in spintronics. However, Rh2CrIn is nearly half metallic behavior.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Chinese Journal of Physics

ISSN

0577-9073

e-ISSN

—

Svazek periodika

59

Číslo periodika v rámci svazku

June

Stát vydavatele periodika

TW - Čínská republika (Tchaj-wan)

Počet stran výsledku

10

Strana od-do

281-290

Kód UT WoS článku

000469349900029

EID výsledku v databázi Scopus

2-s2.0-85064280998