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.
Highlights
One of the very promising approaches to create novel materials is to combine in one material different physical properties to achieve rich functionality
Method of calculation In all of our calculations that were performed using the ab-initio total-energy and molecular-dynamics program VASP (Vienna ab-initio simulation program) [4,5,6,7] that was developed within the density functional theory (DFT) [8], the exchange-correlation energy function is treated within a spin polarized GGA by the density functional of Perdew et al [9]
As a first step of our calculations, we obtained equilibrium lattice parameters and atomic potions of BaMnF4 using experimental data given in Ref. [11]
Summary
One of the very promising approaches to create novel materials is to combine in one material different physical properties to achieve rich functionality. Barium manganese fluoride BaMnF4 one of the most favorite compound of the barium fluorides BaMF4, where M is Mn, Fe, Co, or Ni. Barium manganese fluoride BaMnF4 one of the most favorite compound of the barium fluorides BaMF4, where M is Mn, Fe, Co, or Ni This series of multiferroic compounds presents numerous interesting physical properties and has been the subject of experimental or theoretical studies [3]. It presents interesting structural properties and, in particular, a structural transition at 250 K from a high-temperature (HT) phase to an incommensurate modulated phase which has already been widely investigated.
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