Experimental and density functional theory study of the
physical properties of XZnSb compounds, X = Ti, V, Cr

J 2026

Experimental and density functional theory study of the physical properties of XZnSb compounds, X = Ti, V, Cr

PODLOUCKY, Raimund; Gerda ROGL; Herwig MICHOR; Xinlin YAN; Vilma BURŠÍKOVÁ et al.

Základní údaje

Originální název

Experimental and density functional theory study of the physical properties of XZnSb compounds, X = Ti, V, Cr

Autoři

PODLOUCKY, Raimund; Gerda ROGL; Herwig MICHOR; Xinlin YAN; Vilma BURŠÍKOVÁ; Pavel BROŽ; Jiri BURSIK; Erhard SCHAFLER; Gerald GIESTER; Ernst BAUER a Peter ROGL

Vydání

ACTA MATERIALIA, OXFORD, PERGAMON-ELSEVIER SCIENCE LTD, 2026, 1359-6454

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 9.300 v roce 2024

Označené pro přenos do RIV

Ano

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Transition-metal antimonides; Physical properties; DFT stability; Electronic density of states; Vacancies; Charge transfer

Štítky

14312030, 14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 9. 6. 2026 10:37, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

We present combined experimental and density functional theory (DFT) studies on compounds XZnSb (X = Ti,V, Cr) and Ti0.5V0.5ZnSb, V0.9X0.1ZnSb (X = Ti,Cr). Physical property measurements i.e. specific heat, magnetization, electrical resistivity, Seebeck coefficient, Vickers hardness and elastic moduli were carried out for polycrystalline single-phase materials. From X-ray single crystal data and Rietveld analyses all these phases were found to crystallize with the MnAlGe-type. For all three polycrystalline compounds XZnSb (X = Ti,V,Cr) the temperature dependent electrical resistivity combines metallic (at lower) and semiconducting-like features (at higher temperatures). Low temperature specific heat data of TiZnSb and earlier studied Cr0.86ZnSb conform with a low temperature metallic behaviour, yielding electronic Sommerfeld coefficients gamma = 6.4(1) mJ.mol-1K-2 and 10.7(5) mJ.mol-1K-2, respectively. The specific heat of VZnSb, however, deviates towards lowest temperatures from a simple metallic behaviour and accordingly, allowing only a rough estimate of gamma, to around 6 to 8 mJ.mol-1K-2. While Cr0.86ZnSb exhibits antiferromagnetic order below about 200 K, magnetic susceptibility data of TiZnSb and VZnSb infer a paramagnetic behaviour. DFT calculations were made to derive various physical properties, such as structural and magnetic stabilities, charge transfer and atomic size, electronic structure (density of states, band structure), electronic transport properties (Seebeck coefficient and resistivity) within Boltzmann's transport theory, as well as elastic properties. All the results are obtained for fully relaxed structural parameters. Spin polarized DFT calculations for VZnSb result in an antiferromagnetic ground state with local V-moments of about 1 & micro;B, which is only slightly more stable than ferromagnetic ordering.

Návaznosti

LM2023039, projekt VaV

Název: Centrum výzkumu a vývoje plazmatu a nanotechnologických povrchových úprav

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, R&D centre for plasma and nanotechnology surface modifications

8J23AT014, projekt VaV

Název: TZnSb materiály: jejich krystalová a elektronová struktura a fyzikální vlastnosti

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, TZnSb materiály: jejich krystalová a elektronová struktura a fyzikální vlastnosti, Rakousko

Citovat

PODLOUCKY, Raimund; Gerda ROGL; Herwig MICHOR; Xinlin YAN; Vilma BURŠÍKOVÁ; Pavel BROŽ; Jiri BURSIK; Erhard SCHAFLER; Gerald GIESTER; Ernst BAUER a Peter ROGL. Experimental and density functional theory study of the physical properties of XZnSb compounds, X = Ti, V, Cr. ACTA MATERIALIA. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2026, roč. 311, JUN, s. 1-13. ISSN 1359-6454. Dostupné z: https://doi.org/10.1016/j.actamat.2026.122103.

@article{2577859,
   author = {Podloucky, Raimund and Rogl, Gerda and Michor, Herwig and Yan, Xinlin and Buršíková, Vilma and Brož, Pavel and Bursik, Jiri and Schafler, Erhard and Giester, Gerald and Bauer, Ernst and Rogl, Peter},
   article_location = {OXFORD},
   article_number = {JUN},
   doi = {https://doi.org/10.1016/j.actamat.2026.122103},
   keywords = {Transition-metal antimonides; Physical properties; DFT stability; Electronic density of states; Vacancies; Charge transfer},
   language = {eng},
   issn = {1359-6454},
   journal = {ACTA MATERIALIA},
   title = {Experimental and density functional theory study of the physical properties of XZnSb compounds, X = Ti, V, Cr},
   url = {https://www.sciencedirect.com/science/article/pii/S1359645426002090?pes=vor&utm_source=clarivate&getft_integrator=clarivate},
   volume = {311},
   year = {2026}
}

TY  - JOUR
ID  - 2577859
AU  - Podloucky, Raimund - Rogl, Gerda - Michor, Herwig - Yan, Xinlin - Buršíková, Vilma - Brož, Pavel - Bursik, Jiri - Schafler, Erhard - Giester, Gerald - Bauer, Ernst - Rogl, Peter
PY  - 2026
TI  - Experimental and density functional theory study of the physical properties of XZnSb compounds, X = Ti, V, Cr
JF  - ACTA MATERIALIA
VL  - 311
IS  - JUN
SP  - 1-13
EP  - 1-13
PB  - PERGAMON-ELSEVIER SCIENCE LTD
SN  - 13596454
KW  - Transition-metal antimonides
KW  - Physical properties
KW  - DFT stability
KW  - Electronic density of states
KW  - Vacancies
KW  - Charge transfer
UR  - https://www.sciencedirect.com/science/article/pii/S1359645426002090?pes=vor&utm_source=clarivate&getft_integrator=clarivate
N2  - We present combined experimental and density functional theory (DFT) studies on compounds XZnSb (X = Ti,V, Cr) and Ti0.5V0.5ZnSb, V0.9X0.1ZnSb (X = Ti,Cr). Physical property measurements i.e. specific heat, magnetization, electrical resistivity, Seebeck coefficient, Vickers hardness and elastic moduli were carried out for polycrystalline single-phase materials. From X-ray single crystal data and Rietveld analyses all these phases were found to crystallize with the MnAlGe-type. For all three polycrystalline compounds XZnSb (X = Ti,V,Cr) the temperature dependent electrical resistivity combines metallic (at lower) and semiconducting-like features (at higher temperatures). Low temperature specific heat data of TiZnSb and earlier studied Cr0.86ZnSb conform with a low temperature metallic behaviour, yielding electronic Sommerfeld coefficients gamma = 6.4(1) mJ.mol-1K-2 and 10.7(5) mJ.mol-1K-2, respectively. The specific heat of VZnSb, however, deviates towards lowest temperatures from a simple metallic behaviour and accordingly, allowing only a rough estimate of gamma, to around 6 to 8 mJ.mol-1K-2. While Cr0.86ZnSb exhibits antiferromagnetic order below about 200 K, magnetic susceptibility data of TiZnSb and VZnSb infer a paramagnetic behaviour. DFT calculations were made to derive various physical properties, such as structural and magnetic stabilities, charge transfer and atomic size, electronic structure (density of states, band structure), electronic transport properties (Seebeck coefficient and resistivity) within Boltzmann's transport theory, as well as elastic properties. All the results are obtained for fully relaxed structural parameters. Spin polarized DFT calculations for VZnSb result in an antiferromagnetic ground state with local V-moments of about 1 & micro;B, which is only slightly more stable than ferromagnetic ordering.
ER  -

PODLOUCKY, Raimund; Gerda ROGL; Herwig MICHOR; Xinlin YAN; Vilma BURŠÍKOVÁ; Pavel BROŽ; Jiri BURSIK; Erhard SCHAFLER; Gerald GIESTER; Ernst BAUER a Peter ROGL. Experimental and density functional theory study of the physical properties of XZnSb compounds, X = Ti, V, Cr. \textit{ACTA MATERIALIA}. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2026, roč.~311, JUN, s.~1-13. ISSN~1359-6454. Dostupné z: https://doi.org/10.1016/j.actamat.2026.122103.

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