Electronic Structure of a Chain-like Compound: TlSe

TL;DR

This study uses ab-initio density functional theory to analyze the electronic structure of TlSe, revealing detailed band structure, effective masses, and charge distributions, and compares these findings with existing data.

Contribution

It provides a comprehensive ab-initio analysis of TlSe's electronic properties, including energy bands and charge densities, which was not previously detailed.

Findings

Energy band structure of TlSe characterized

Effective masses along high symmetry directions determined

Charge density distributions analyzed and compared

Abstract

An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands and effective masses along high symmetry directions, the density of states and valence charge density distributions cut through various planes are presented. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons with similar compounds have been made.