GGA and GGA plus U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F22%3A00362295" target="_blank" >RIV/68407700:21220/22:00362295 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.3390/molecules27207070" target="_blank" >https://doi.org/10.3390/molecules27207070</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/molecules27207070" target="_blank" >10.3390/molecules27207070</a>

Jazyk výsledku

angličtina

Název v původním jazyce

GGA and GGA plus U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Popis výsledku v původním jazyce

Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to conduct a first-principles evaluation of the structural, electronic, and magnetic properties of ThMn2X2 (X = Si and Ge) compounds. To establish theoretical dependability with the currently available experimental results, computations for the structural findings of ternary intermetallic thorium (Th)-based compounds were achieved using the generalized gradient approximation in the scheme of Perdew-Burke-Ernzerhof (PBE-GGA) potential, while the generalized gradient approximation plus the Hubbard U (GGA + U) approach was employed to improve the electrical and magnetic properties. In contrast with both the paramagnetic (PM) and antiferromagnetic (AFM) phases, the ThMn2X2 compounds were optimized in a stable ferromagnetic (FM) phase, which was more suited for studying and analyzing magnetic properties. The electronic band structures (BS) and the density of state (DOS) were computed using the two PBE-GGA and GGA + U approximations. The thorium (Th)-based ThMn2X2 compound has full metallic character, due to the crossing and overlapping of bands across the Fermi level of energy, as well as the absence of a gap through both spin (up and down) channels. There was a significant hybridization between (Mn-d and (X = Si and Ge)-p states of conduction band with Th-f states in the valence band. The total magnetic moment of ThMn2Si2 in the ferromagnetic phase was 7.94534 mu B, while for ThMn2Ge2 it was 8.73824 mu B with a major contribution from the Mn atom. In addition, the ThMn2Ge2 compound's total magnetic moment confirmed that it exhibits higher ferromagnetism than does the ThMn2Si2 compound.

Název v anglickém jazyce

GGA and GGA plus U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase

Popis výsledku anglicky

Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to conduct a first-principles evaluation of the structural, electronic, and magnetic properties of ThMn2X2 (X = Si and Ge) compounds. To establish theoretical dependability with the currently available experimental results, computations for the structural findings of ternary intermetallic thorium (Th)-based compounds were achieved using the generalized gradient approximation in the scheme of Perdew-Burke-Ernzerhof (PBE-GGA) potential, while the generalized gradient approximation plus the Hubbard U (GGA + U) approach was employed to improve the electrical and magnetic properties. In contrast with both the paramagnetic (PM) and antiferromagnetic (AFM) phases, the ThMn2X2 compounds were optimized in a stable ferromagnetic (FM) phase, which was more suited for studying and analyzing magnetic properties. The electronic band structures (BS) and the density of state (DOS) were computed using the two PBE-GGA and GGA + U approximations. The thorium (Th)-based ThMn2X2 compound has full metallic character, due to the crossing and overlapping of bands across the Fermi level of energy, as well as the absence of a gap through both spin (up and down) channels. There was a significant hybridization between (Mn-d and (X = Si and Ge)-p states of conduction band with Th-f states in the valence band. The total magnetic moment of ThMn2Si2 in the ferromagnetic phase was 7.94534 mu B, while for ThMn2Ge2 it was 8.73824 mu B with a major contribution from the Mn atom. In addition, the ThMn2Ge2 compound's total magnetic moment confirmed that it exhibits higher ferromagnetism than does the ThMn2Si2 compound.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Molecules

ISSN

1420-3049

e-ISSN

1420-3049

Svazek periodika

27

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

000872848800001

EID výsledku v databázi Scopus

2-s2.0-85140857352