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• W3200925787 abstract "In the present study, the structural, electronic, magnetic and thermo electric (TE) properties of Cr1−xAlxP(0≤x≤1) have been performed using first principle calculations based on the density functional theory (DFT) and BoltzTraP code. The obtained results show that CrP is ferromagnetic with a lattice constant of 5.41 Å and the magnetic moment of Cr equal 3µB. Density of states (DOS) of Cr1−xAlxP show a metallic behavior for x=0, half metallic for x=0.25,0.5and0.75, and semiconductor for x=1. The TE properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, figure of merit and electronic specific heat are calculated. Negative values of Seebeck coefficient indicate that Cr1−xAlxP are n-type carriers. The obtained results show that doping of CrP with Al has a great influence on the thermoelectric properties." @default.
• W3200925787 created "2021-09-27" @default.
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• W3200925787 date "2021-09-16" @default.
• W3200925787 modified "2023-10-14" @default.
• W3200925787 title "Ab initio calculations of structural, electronic, magnetic and thermoelectric properties of <i>Cr</i>_1−<i>x</i><i>Al</i>_<i>x</i><i>P</i>" @default.
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• W3200925787 doi "https://doi.org/10.1080/01411594.2021.1976407" @default.
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