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Structural properties of boron compounds at high pressure

2004; IOP Publishing; Volume: 16; Issue: 3 Linguagem: Inglês

10.1088/0953-8984/16/3/009

1361-648X

F. El Haj Hassan, Hadi Akbarzadeh, M. Zoaeter,

MXene and MAX Phase Materials

The present work employs the full potential linearized augmented plane wave (FP-LAPW) method to calculate the elastic and the bonding properties of the boron compounds BN, BP, BAs and BSb at high pressures. A numerical first principles calculation of the elastic constants is used to obtain C11, C12 and C44 for these compounds. The equilibrium lattice constant and the bulk modulus are also calculated. Our FP-LAPW calculations were performed to evaluate the total energy as a function of strain, after which the data were fitted to a polynomial function of strain to determine the elastic modulus. The experimental elastic constants are only available for BN and BP. Hence for BAs, the results are only compared with the available theoretical works. To our knowledge the elastic constants of BSb have not yet been measured or calculated, hence our results serve as a prediction for future study. In addition, we discuss the bonding parameter in terms of charge density at equilibrium and at transition volumes, which suggests that the bonding of BP, BAs and BSb are less ionic than in other zinc-blende compounds.