Study of structural and electronic properties of fluoride perovskite KMgF3 using FP-LAPW method

24th Condensed Matter Days National Conference

Neupane, K.^1 ; Thapa, R.K.^1

Department of Physics, Condensed Matter Theory Research Group, Mizoram University, Aizawl, Mizoram

796 004, India^1

关键词: Densities of state;    Exchange-correlation potential;    FP-LAPW method;    Full potential linearized augmented plane wave method;    Generalized gradient approximations;    Structural and electronic properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/765/1/012016/pdf
DOI  :  10.1088/1742-6596/765/1/012016

来源: IOP

【 摘 要 】

In this paper, we present the electronic properties of fluoride perovskite KMgF3 by using the full potential linearized augmented plane wave (FP-LAPW) method. The densities of states and energy band structures have been calculated by using the generalized gradient approximation (GGA) as exchange-correlation potential. The results obtained are in agreement with the previous experimental and theoretical results. The obtained value of energy band gap of 7.2 eV indicates the insulating behaviour of the sample material.