Detail

A Gapped Phase in Semimetallic T <sub>d</sub> ‐WTe <sub>2</sub> Induced by Lithium Intercalation

Wang, Mengjing; Kumar, Aakash; Dong, Hao; Woods, John M.; Pondick, Joshua V.; Xu, Shiyu; Hynek, David J.; Guo, Peijun; Qiu, Diana Y.; Cha, Judy J.
DFT energy materials semiconductors

Organizations

MDF Open

Year

2022

Source Name

kumar_dft_wte2

License

CC-BY 4.0

Contacts

Diana Y Qiu Aakash Kumar

DOI

10.18126/p4z6-743i View on Datacite

Get the Data

  1. Files for the DFT calculations of i) Td phase (WTe2) - scf input, scf output, bands input , ii) Td' phase (WLi0.5Te2) - scf input, scf output, bands input, using Quantum Espresso software package
  2. Pseudopotential files for PAW-PBE, fully relativistic calculations