First principle study of the physical properties of semiconducting binary antimonide compounds under hydrostatic pressures

Theoretical Prediction of Some Physical Properties of BxAl1 – xSb Ternary Alloys

“…The crystal density  of AlSb was found to be 4.352 g/cm 3 , while that of BSb is equal to 6.281 g/cm 3 . Although our value of  for AlSb is slightly higher than the theoretical result (3.953 g/cm 3 ) reported by Salehi et al [5], it is in good agreement with the experimental value 4.2775 g/cm 3 quoted by Adachi [4]. Our value of  for AlSb overestimates the experimental one reported by Adachi [4] by less than 1.75 %, while that (6.281 g/cm 3 ) of BSb underestimates the result (6.488 g/cm 3 ) reported by Daoud [10] by around 3.19 %.…”

“…Our value of  for AlSb overestimates the experimental one reported by Adachi [4] by less than 1.75 %, while that (6.281 g/cm 3 ) of BSb underestimates the result (6.488 g/cm 3 ) reported by Daoud [10] by around 3.19 %. It can be noted that the value 3.953 g/cm 3 of  reported by Salehi and coauthors [5] for AlSb is not correct. By using the value 6.2230 Å of the equilibrium lattice parameter obtained by Salehi et al [5], the correct value in Ref.…”

“…The application of hydrostatic pressure to crystals often leads to a transformation from the most energetically stable phase to another, resulting in an increase in the hardness of the solid. Based on the firstprinciples full-potential linear augmented plane wave (FP-LAPW) approach within the density functional theory (DFT) framework, Salehi and co-authors [5] have studied several physical properties of binary antimonide compounds under hydrostatic pressures. Their results predict that the transition from B3 to B1 phase occurs at 48.5 GPa for BSb, 9.5 GPa for AlSb, 5.87 GPa for GaSb, and 3.15 GPa for InSb, respectively.…”

Sound velocities and thermal properties of BX (X=As, Sb) compounds

“…a = 4.777 Å, see input data in table 1 of the Ref. [11]) which we used in our work, so as to estimate the values of v l , v t, and v m , and if we substitute their numerical values of the elastic constants: C 11 =289 GPa, C 12 [8], [11], [13], [14], [15], [17], [20], [21], and [22]. …”

“…Recently, the zincblende structure of boron antimonide thin films is also successful syntheses from B/Sb multilayer films which deposited onto silicon substrate [4,5], and several physical properties of this compound were obtained; the optical band gap is about 0.59 eV [5], and a plasmon energy ћω p varied from 15.62 eV to 15.67 eV [4,5]. Furthermore many experimental [6,7] and theoretical works [8][9][10][11][12][13][14][15] have been study structural, elastic, electronic and some other physical properties of boron based pnictides BX (X = P, As and Sb). In the present work, we report an empirical calculation of the longitudinal, transverse and average elastic wave velocities, the Debye temperature, the melting temperature, the thermal conductivity, the linear thermal expansion coefficient and the Grüneisen parameter of two boron based pnictides BX (X = As and Sb).…”