Thermal transport in CuCr2X4 (X=S, Se, Te): Experiment and ab initio calculations

Kyo-Hoon Ahn, Miroslav Soroka, Petr Levinský, Karel Knížek, Jiří Hejtmánek, Vladimír Kucek, and Jiří Navrátil
Phys. Rev. B 104, 085146 – Published 24 August 2021
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Abstract

We present a combined experimental and theoretical study of the longitudinal and transverse thermoelectric properties of ferrimagnetic spinels CuCr2X4 (X=S, Se, Te). The thermoelectric power of all studied phases is positive and consists of two contributions; an almost linear diffusive thermopower observed at high temperature, and a strong enhancement below TC attributed to magnon drag. The diffusive part of thermopower and resistivity decreases from X=S to Te, whereas the magnon drag enhancement is the biggest for X=Se, which has also the highest TC. The thermopower was calculated by DFT method using GGA, GGA+U, GGA+oeeHyb, and mBJ potentials. A good agreement with the experimental thermopower was achieved using GGA potential for X=S and with mBJ potential for X=Te. The mBJ potential, which was designed for sp-type semiconductors, better describes the valence bands of CuCr2Te4 that exhibit stronger sp-orbitals character than sulfide and selenide. The anomalous Nernst effect (ANE) is negative at room temperature for all phases, the highest absolute value 1.5 μV/K is observed for X=Te and Se around room temperature, whereas ANE for X=S is much smaller. A sign change of ANE to positive is observed at 285 K for X=S and at 65 K for X=Se. The trend of anomalous Nernst conductivity is reproduced by Berry phase calculations if the renormalization of the bands due to the strong correlation effects is taken into account.

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  • Received 27 January 2021
  • Revised 13 June 2021
  • Accepted 6 August 2021

DOI:https://doi.org/10.1103/PhysRevB.104.085146

©2021 American Physical Society

Physics Subject Headings (PhySH)

General PhysicsCondensed Matter, Materials & Applied Physics

Authors & Affiliations

Kyo-Hoon Ahn1, Miroslav Soroka1,2,3, Petr Levinský1, Karel Knížek1,*, Jiří Hejtmánek1, Vladimír Kucek4, and Jiří Navrátil4

  • 1Institute of Physics of the CAS, Cukrovarnická 10, 162 00 Praha 6, Czech Republic
  • 2Institute of Inorganic Chemistry of the Czech Academy of Sciences, 250 68 e, Czech Republic
  • 3Charles University, Faculty of Science, 128 43 Prague 2, Czech Republic
  • 4University of Pardubice, Faculty of Chemical Technology, Studentská 573, 532 10 Pardubice, Czech Republic

  • *Corresponding author: knizek@fzu.cz

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Issue

Vol. 104, Iss. 8 — 15 August 2021

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