Temperature effect on lattice and electronic structures of WTe${}_2$ from first-principles study

Abstract

Tungsten ditelluride (WTe${}_2$) exhibits extremely large and unsaturated magnetoresistance (MR). Due to the large spatially extensions of Te-5p and W-5d orbitals, the electronic properties of WTe${}_2$ are sensitive to the lattice structures, which can probably affect the strongly temperature dependent MR found in experiment. Based on first-principle calculations, we investigate the temperature effect on the lattice and electronic structures of WTe${}_2$. Our numerical results show that the thermal expansion coefficients of WTe${}_2$ are highly anisotropic and considerably large. However, the temperature (less than 300 K) has ignorable effect on the Fermi surface of WTe${}_2$. Our theoretical results clarify that the thermal expansion is not the main reason of the temperature-induced rapid decrease of magnetoresistance.

arXiv comment12 pages, 4 figures, 1 table

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• Temperature independent band structure of WTe2 as observed from ARPES
• A first-principles investigation of the linear thermal expansion coefficients of BeF${}_2$: Giant thermal expansion
• Large thermal anisotropy in monoclinic niobium trisulfide: A thermal expansion tensor study