Computational investigation of structural, magnetic, elastic, and electronic properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F21%3A00355006" target="_blank" >RIV/68407700:21220/21:00355006 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1140/epjp/s13360-021-02175-4" target="_blank" >https://doi.org/10.1140/epjp/s13360-021-02175-4</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1140/epjp/s13360-021-02175-4" target="_blank" >10.1140/epjp/s13360-021-02175-4</a>

Result language

angličtina

Original language name

Computational investigation of structural, magnetic, elastic, and electronic properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds

Original language description

In this paper, we report some physical properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds using the first-principle investigations employing density functional theory (DFT) within the WIEN2k. Simulations are carried out using the generalized gradient approximation with the addition of the Hubbard U-term (GGA + U), which takes into consideration the effect of on-site Coulombic interactions. All the compounds are found structurally stable, having an optimized phase. The optimum lattice constants, according to the calculations for these compounds, are 6.0206 angstrom, 6.255 angstrom, 6.561 angstrom, and 6.64 angstrom for ScVX (X = Si, Ge, Sn, and Pb), respectively. Spin-polarized calculations (i.e., spin-up and spin-down) are carried out and in the electronic properties, it is noted that all these compounds possess a small band gap in the spin-down configuration. While in spin-up (spinning the majority channel), the metallic nature is confirmed. As a result, all compounds are half-metallic and are 100 percent spin-polarized at the Fermi level. Elastic properties show that, except the ScVPb, all investigated compounds are ductile. All Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds are highly anisotropic. The total magnetic moments of all compounds exceed 3 mu B, thus all compounds exhibit strong ferromagnetic behavior, and the magnetic moment is primarily generated by the Vanadium (V) atom. Furthermore, the ferromagnetic phase is determined to be more energetically advantageous than the paramagnetic phase. As a result, ScVX (X = Si, Ge, Sn, and Pb) compounds are attractive materials for future spintronics applications.

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

10306 - Optics (including laser optics and quantum optics)

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

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

Name of the periodical

EUROPEAN PHYSICAL JOURNAL PLUS

ISSN

2190-5444

e-ISSN

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Volume of the periodical

136

Issue of the periodical within the volume

11

Country of publishing house

DE - GERMANY

Number of pages

9

Pages from-to

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UT code for WoS article

000722212400004

EID of the result in the Scopus database

2-s2.0-85119820289