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Effect of Mn content in Fe(1−x)MnxB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Gueddouh A., Benghia A., Maabed S.

Materials Science Poland

2019

Vol. 37, No. 1

71--82

Structural, electronic, intrinsic magnetic, anisotropic elastic properties, sound velocities and Debye temperature of Fe1−xMnx B (x = 0, 0.25, 0.5, 0.75, 1) transition metal monoborides have been studied by first-principles calculations within the method of virtual crystal approximation (VCA) based on density-functional theory (DFT) through generalized gradient approximation (GGA). The average magnetic moment per cell increased with increasing of Mn content, which could be associated with the relationship between the composition and magnetic properties. The observed magnetic behavior of Fe1−xMnx B compounds can be explained by Stoner model. Lattice parameters and Debye temperature agree well with the experimental values. Furthermore, we have plotted three-dimensional (3D) surfaces and planar contours of the directional dependent Young and bulk moduli of the compounds on several crystallographic planes, to reveal their elastic anisotropy versus Mn content (x) in Fe (1−x)MnxB.

Electronic structure, first and second order physical properties of MPS4: a theoretical study

Dahame T., Bentria B., Faraoun H., Benghia A., Reshak A. H.

Materials Science Poland

2016

Vol. 34, No. 2

275--285

We have calculated the electronic structure and physical properties of metal thiophosphate compounds InPS4 and AlPS 4by means of pseudopotential density functional theory (DFT) coupled with the modern theory of polarization. The targeted physical properties are ﬁrst and second order optical properties as well as elastic, piezoelectric and electro-optic coefﬁcients. Furthermore, population analysis is presented in order to evaluate the covalent-ionic character of the constituent bonds. The calculated elastic constants, refractive indices and second order optical coefﬁcients of InPS4 are in good agreement with experimental values. With the absence of any theoretical or experimental physical properties of AlPS4, we predict that this compound has high piezoelectric coefﬁcients with d14 = − 73.82 pm/V, d25 = − 10.96 pm/V and d36 = 28.19 pm/V.