UFAS1 PLATFORM EVENTS, International Conference on Materials Science ICMS2018

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High-pressure structural phase transition and the electronic properties of chalcogenoid praseodymium
Hakim Baaziz

Last modified: 2018-07-22

Abstract


An ab initio study was performed using the full-potentiel linearized augmented plane wave method (FP-LAPW)within the framework of density functional theory (DFT), with both approximations: generalised gradient approximation GGA for the structural proprieties calculation and for the electronic and magnetic proprieties we have used both approximations GGA and mBJ (modified Becke -Johnson) to improve the results of the praseodymium chalcogenides family PrX(X=P, As, Bi) which have an technological interest in the spintronic field. The calculation has showed that PrX(X=P, As, Bi) compounds are stable in the Phase B1 (NaCl), and undergo a phase transition under hydrostatic pressure to CsCl (B2) phase and a transition of the phase B1 (NaCl) to the phase L10 (tragonal). The electronic properties show that these materials are half-metals in the phase study B1 (NaCl). The magnetic moment is equal to 2B.