Incommensurate phase transition and electronic properties of BaMnF4
Date
2019Source Title
IOP Conference Series: Materials Science and Engineering
Print ISSN
1757-8981
Publisher
IOP
Volume
613
Issue
1
Pages
12014
Language
English
Type
Conference PaperItem Usage Stats
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Abstract
We present the ab initio study the electronic, mechanical and structural properties of
BaMnF4. We duscuss the trends in the electronic and mechanical properties of BaMnF4 under
pressure up to 80 GPa. BaMnF4 belongs to the family of BaMF4-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 BaMnF4 in our calculation is about 2.0 eV,
separating the empty upper-Hubbard t2g bands and occupied lower-Hubbard eg 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
BaMnF4 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.