Structural, electronic, elastic, and magnetic properties of NaQF(3) (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first-principle outcomes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F22%3A00355037" target="_blank" >RIV/68407700:21220/22:00355037 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1002/er.7319" target="_blank" >https://doi.org/10.1002/er.7319</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/er.7319" target="_blank" >10.1002/er.7319</a>

Result language

angličtina

Original language name

Structural, electronic, elastic, and magnetic properties of NaQF(3) (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first-principle outcomes

Original language description

This study presents some physical properties of fluoroperovskite NaQF3 (Q = Ag, Pb, Rh, and Ru) compounds computed with the help of the first-principle study. Fundamental structural features, ie, basic structural parameters, are investigated and reported, including the lattice constant, bulk modulus, and its pressure derivative. The compounds of interest are founded to be structurally stable. The Goldschmidt's tolerance factor (tau) is an indicator for the stability and distortion of perovskites crystal structures; it is found that tau is 0.951 for NaAgF3, 0.954 for NaPbF3, 0.934 for NaRhF3, and 0.971 for NaRuF3; therefore, NaQF3 (Q = Ag, Pb, Rh, and Ru) are stable fluoroperovskites. Elastic properties are computed, and it is examined that all the compounds are elastically stable, anisotropic, and ductile. For all these materials, the electronic band structure and density of states in both spin-up and spin-down schemes are simulated and presented. In the spin-up scheme of NaAgF3 material, an indirect bandgap of 2.54 (eV) exists from M -Gamma, while in the spin-down scheme, NaAgF3 has no bandgap. Bandgap of 1.44 (eV) for NaRhF3 exist in spin-down configuration and an overlapping pattern in spin-up case, which confirms the spin-polarized behavior at the Fermi level. The electronic band's scheme for NaPbF3 and NaRuF3 shows that there is a bandgap in NaRuF3 of 2.37 (eV), which is indirect from M -Gamma in both (spin-up and spin-down) cases, thus depicting a semiconducting nature. In NaPbF3, the spin-up and -down scheme manifests a metallic behavior. In summarizing the electronic band structures, it is noted that NaAgF3 and NaRuF3 show a 100% spin-polarized nature at the Fermi level, and are half-metallic. NaPbF3 represents metallic and NaRuF3 represents a semiconducting behavior. Selected studied compounds are found and classified as ferromagnetic because of the total integer value of the magnetic moments. WIEN2k code is employed for these computations, in which the ful

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

—

OECD FORD branch

10306 - Optics (including laser optics and quantum optics)

Project

—

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

International Journal of Energy Research

ISSN

0363-907X

e-ISSN

1099-114X

Volume of the periodical

46

Issue of the periodical within the volume

3

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

2446-2453

UT code for WoS article

000699871600001

EID of the result in the Scopus database

2-s2.0-85115666208