Open AccessIncommensurate Phase Transition and Electronic Properties of BaMnF4
Author(s) -
Selamı Palaz,
Sevket Sımsek,
Hüsnü Koç,
R. F. Babayeva,
Amirullah M. Mamedov,
Ekmel Özbay
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/613/1/012014
Subject(s) - orthorhombic crystal system , debye model , condensed matter physics , electronic structure , bulk modulus , band gap , electronic band structure , ab initio , phase transition , lattice constant , materials science , chemistry , physics , crystal structure , crystallography , diffraction , quantum mechanics
We present the ab initio study the electronic, mechanical and structural properties of BaMnF 4 . We duscuss the trends in the electronic and mechanical properties of BaMnF 4 under pressure up to 80 GPa. BaMnF 4 belongs to the family of BaMF 4 -type fluorides (M = Mn, Fe, Co, Ni, Mg, Zn) which share the same orthorhombic structure. The main focus of this study is to elaborate the changes brought about in the electronic and the structural properties by applied pressure. The calculated lattice parameters have been in agreement with the available experimental and theoretical value. Band gap of BaMnF 4 in our calculation is about 2.0 eV, separating the empty upper-Hubbard t 2g bands and occupied lower-Hubbard e g bands. The total and partial DOS corresponding to the electronic band structure are calculated. Comparative analysis of the results of these calculations shows that the band-gap energy of BaMnF 4 decreases with increasing pressure and has a minima value at a critical pressure (appr. 65 GPa), after which it increases again. Some fundamental physical parameters such as elastic constants, bulk modulus, Poisson’s ratio, sound velocities and Debye temperature were calculated and interpreted, too.