Abstract
The present work aims to investigate the structural parameters and the piezoelectric coefficients of cubic zinc-blende Aluminum phosphide (AlP) under high pressure up to 21 GPa, using plane wave-pseudopotential (PW-PP) approach in the framework of the density functional theory (DFT) and the density functional perturbation theory (DFPT) with the generalized gradient approximation (GGA) for the exchange-correlation functional. The results obtained are analyzed and compared with other data of the literature. The structural parameters and the piezoelectric coefficients calculated here agree well with other data of the literature. We found also that both the direct and converse piezoelectric coefficients increase with increasing pressure up to 21 GPa.Â
Highlights
Over the last few years, investigation of several materials under high pressure and temperature has become an extremely important subject displaying explosive growth [1]
We found that the elastic constants and the piezoelectric coefficient increase monotonously with increasing pressure
We report on first-principles calculations of the structural parameters and the pressure effect on the piezoelectric coefficients of the cubic zinc-blende Aluminum phosphide (AlP) material
Summary
Over the last few years, investigation of several materials under high pressure and temperature has become an extremely important subject displaying explosive growth [1]. Bouhemadou et al [3] used the same approach to investigate the effect of the high pressure on the structural and mechanical properties of the same compounds They found a linear dependence of the elastic constants versus the applied pressure. Using first-principles calculations, Van Camp and Van Doren [4] studied some important physical properties of AlP in several phases They found that AlP transforms to the metallic nickel-arsenide structure at a calculated pressure of around 8.3 GPa. In our previous work [5], the elastic constants, the piezoelectric coefficient and the electronic properties of AlP under high pressure were studied using ab-initio calculations in the framework of the density functional theory (DFT) and the density functional perturbation theory (DFPT) with the local density approximation (LDA). We report on first-principles calculations of the structural parameters and the pressure effect on the piezoelectric coefficients of the cubic zinc-blende AlP material
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