Tungsten ditelluride (WTe2) exhibits extremely large and unsaturated magnetoresistance (MR). Due to the large spatially extensions of Te-5p and W-5d orbitals, the electronic properties of WTe2 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 WTe2. Our numerical results show that the thermal expansion coefficients of WTe2 are highly anisotropic and considerably large. However, the temperature (less than 300 K) has ignorable effect on the Fermi surface of WTe2. Our theoretical results clarify that the thermal expansion is not the main reason of the temperature-induced rapid decrease of magnetoresistance.
@article{arxiv.1609.03716,
title = {Temperature effect on lattice and electronic structures of WTe$_2$ from first-principles study},
author = {Gang Liu and Huimei Liu and Jian Zhou and Xiangang Wan},
journal= {arXiv preprint arXiv:1609.03716},
year = {2017}
}