First-principles calculations based on various exchange-correlation potentials of the structural, mechanical, electronic, magnetic and thermodynamic properties of quaternary heusler alloys

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Recently, spintronics has shown as the future technology with potential applications that will replace the conventional electronics. In this field, materials with suitable properties called Heusler alloys are used. Heusler alloys have known major advances in the technological field, the purpose being to propose materials that meet industrial needs. Based on this, we are interested a family of smart materials that are the quaternary Heusler alloys, this class of materials are shown to be able to overcome these challenges as potential candidates with interesting properties (Curie temperature and spin polarization, etc.) for spintronic devices. In this work, first principle calculations were performed to investigate the structural, mechanical, electronic, magnetic and thermodynamic properties of d0 Heusler alloys KMgNZ (Z = O or S) and quaternary alloys with transition metals FeTiCrX (X = Al or Si) and their doped system KMgNO1–xSx and FeTiCrAl1–xSix (x=0.25, 0.50 and 0.75), respectively. These properties were studied employing the full potential linearized augmented plane waves method (FP-LAPW) implemented in Wien2k package. The exchange-correlation potential was treated by generalized gradient approximation (GGA) in the calculation of the structural, mechanical and thermodynamic properties. While, for the electromagnetic properties the exchange and correlation potential was treated employing the modified Becke-Johnsom (mBJ) approach and GGA + U. Furthermore, a regular-solution model was used to explore the thermodynamic stability of the parent compounds and their doped alloys. The quasi- armonic Debye model was used to study the behavior of thermodynamic properties under different temperatures and pressures.

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