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S. DAOUD1,* , N. BIOUD2, N. LEBGAA2
- Faculté des Sciences et de la Technologie, Université de Bordj Bou Arreridj, 34000, Algérie
- Laboratoire d'Optoélectronique & Composants, Université Ferhat Abbes- Sétif, 19000, Algérie
This paper carries out the First principles calculation of the crystal structure (zincblende (B3)) and phase transition of (B3) Aluminum phosphide based on the density functional theory (DFT) and density functional perturbation theory (DFPT). Using the relation between enthalpy and pressure, and the Born stability criteria, it finds that the transition phase from the B3 structural to the metallic nickel arsenic (NiAs) phase occurs respectively at the pressures of 6.62GPa and 22.25GPa. Then the elastic constants C11, C12, C44, bulk modulus, shear modulus, anisotropy factor, piezoelectric coefficient and the linear and quadratic pressure coefficients of the energy bandgaps under pressures are discussed in detail. The results of the structural parameters, elastic and electronic properties are in good agreement with the available theoretical and experimental values. The maximum value of pressure is taken to be 9.50GPa, because beyond this value, the phase of AlP transforms from zincblende phase to nickel arsenic phase..
PP-PW method, Elastic and electronic properties, (B3) AlP compound.
Submitted at: Nov. 12, 2013
Accepted at: Jan. 22, 2014
S. DAOUD, N. BIOUD, N. LEBGAA, Structural, elastic, piezoelectric and electronic properties of (B3) AlP compound under pressure, Journal of Optoelectronics and Advanced Materials Vol. 16, Iss. 1-2, pp. 207-214 (2014)
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