Pressure effect on structural, electronic and magnetic properties of the MAs (M = Cr, Mn) binary compounds

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dc.contributor.authorkolli, Ahlem
dc.contributor.authorGuechi, Nacir
dc.date.accessioned2025-04-21T22:35:14Z
dc.date.available2025-04-21T22:35:14Z
dc.date.issued2021
dc.description.abstractIn this work, we have studied the structural, electronic and magnetic properties of the MAs (M = Cr, Mn) binary compounds in the zinc blende phase, under hydrostatic pressure using ab initio calculations. The spin polarized calculations were performed using the Pseudo-Potential Plane Wave (PP-PW) method based on the Density Functional Theory (DFT) as implemented in the CASTEP code. The exchange correlation effect was treated using the GGA-PBE approximation. Geometric optimizations were performed for a pressure range between -8.5 and 30GPa. The calculated equilibrium lattice constant (a) for both compounds agrees very well with the available theoretical and experimental reports. According to the bulk modulus (B) values, the CrAs compound with B = 64.53 GPa is more resistant to volume changes than the MnAs compound with B = 45.98 GPa. The electronic populations, energy band structures and density of states were calculated to determine the magneto-electronic properties. Analysis of the obtained results shows that these compounds exhibit a half-metallic ferromagnetic behavior with a band gap in the minority spin states resulting from the p-d hybridization. The total magnetic moment of MAs compounds comes mainly from the incomplete d-orbital of the Cr (Mn) atoms, and it is almost equal to an integer values of 3 μB (4 μB) per unit cell which is consistent with the Slater-Pauling rule. the halfmetallicity in the studied compounds is generally maintained over a wide pressure range. These results would help in incorporating MAs (M = Cr, Mn) compounds in spintronic devices.
dc.identifier.urihttp://dspace.univ-oeb.dz:4000/handle/123456789/21977
dc.language.isoen
dc.publisherUniversity of Oum El Bouaghi
dc.titlePressure effect on structural, electronic and magnetic properties of the MAs (M = Cr, Mn) binary compounds
dc.title.alternativea first-principles study
dc.typeArticle
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The 1 ST international conference on electronics, artificial intelligence and technologies ICEAINT 2021