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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

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

Name of the periodical

Molecules

ISSN

1420-3049

e-ISSN

1420-3049

Volume of the periodical

27

Issue of the periodical within the volume

20

Country of publishing house

CH - SWITZERLAND

Number of pages

13

Pages from-to

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UT code for WoS article

000872848800001

EID of the result in the Scopus database

2-s2.0-85140857352