Investigating the effect of temperature dependent manybody interactions on electronic structures of SnTe in the Matsubaratime domain
Abstract
Recently, SnTe has gained attention due to its nontrivial topological nature and ecofriendly thermoelectric applications. We report a detailed temperature dependent electronic structure of this compound using DFT and GW methods. The calculated values of bandgaps by using PBEsol and G_{0}W_{0} methods are found to be in good agreement with the experiment, whereas mBJ underestimates the bandgap. The averaged value of diagonal matrix elements of fully screened Coulomb interaction ( $\bar{W}$ ) at ω = 0 eV for Sn (Te) 5p orbitals is ∼1.39 (∼1.70) eV. The nature of frequency dependent $\bar{W}\left(\omega \right)$ reveals that the correlation strength of this compound is relatively weaker and hence the excited electronic state can be properly studied by fullGW manybody technique. The plasmon excitation is found to be important in understanding this frequency dependent $\bar{W}\left(\omega \right)$ . The temperature dependent electronelectron interactions (EEI) reduces the bandgaps with increasing temperature. The value of bandgap at 300 K is obtained to be ∼161 meV. The temperature dependent lifetimes of electronic state along WLΓ direction are also estimated. This work suggests that EEI is important to explain the high temperature transport behaviour of SnTe.
 Publication:

Journal of Physics Condensed Matter
 Pub Date:
 June 2021
 DOI:
 10.1088/1361648X/abeca8
 arXiv:
 arXiv:2008.05694
 Bibcode:
 2021JPCM...33v5505S
 Keywords:

 electronic structure;
 GW approximation;
 density functional theory;
 selfenergy;
 Condensed Matter  Strongly Correlated Electrons
 EPrint:
 doi:10.1088/1361648X/abeca8