First‐principles elastic constants and electronic structure of BP, BAs, and BSb

Abstract

We have carried out a first-principles total-energy calculation of the structural and the elastic properties for the series of boron compounds BP, BAs, and BSb. We have applied the augmented plane-wave plus local-orbitals method with both the local-density approximation (LDA) and the generalized gradient approximation (GGA). Since there have been no previous theoretical or experimental determinations, our calculations provide the first available information on the elastic constants of these materials. The elastic constants have been derived by the stress-strain relation. We have calculated all of the equilibrium structural parameters for both phases: rock salt and zinc blende structures.

Empirical study of elastic properties of BX (X = As, Sb) materials

“…As can be seen also that our value (108 GPa) of B obtained from the application of the Eq. (3) is also in excellent agreement with other available theoretical data [5][6][7], and with our previous value obtained from the relation of Eq. (2), the deviation between these two values being also about 1.11 %.…”

“…The experimental bond length (d) of BSb compound can be deduced from the d-spacing (d hkl ) obtained by the authors [10]. The d-spacing obtained by the authors [10] Table 1, and compared with the previous theoretical data [5][6][7]. As can be seen that our calculated value (106.8 GPa) of the bulk modulus B is in excellent agreement with the previous calculation data, it′s deviates from the theoretical value (108 GPa) of the Ref.…”

“…Using the experimental numerical value (148 GPa) [8] for BAs material and the empirical value (108 GPa) for BSb material of the bulk modulus; the results obtained of the elastic constants (C 11 , C 12 and C 44 ) and the single crystal shear modulus C S are given in Table 2, and compared with other theoretical works [2], [3], [5], [12], [17], [20], [21], [22], [23] and [24]. Our values of the elastic constants and the single crystal shear modulus are in general in good agreement with the previous theoretical results.…”

“…They found that the electronic properties of these compounds have been features differ from those of other usual III-V materials (the direct band gap pressure coefficient is nearly independent of the anion substitutions). The BoronArsenide (BAs) material has been arousing increasing interest, both theoretically and experimentally, because of its potential inherent advantages [4][5][6].The anomalously deep-lying 2s and 2p levels have a marked effect on the ionicity of the BX (X= As, Sb) materials, they are strongly reduced (f i = 0.044 for BAs, and f i = 0.112 for BSb material) compared to other usual A III B V semiconductors [6]. The BX (X= As, Sb) materials possess also some others important characteristics such as the inverse role between the cation and the anion in terms of charge transfer [5], [7].…”

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

“…Meradji et al 12 performed the relativistic, full potential, linearized augmented plane wave (FP-LAPW) calculations of the band gap of zb-Bas, using an LDA potential and obtained an indirect band gap of 1.13 eV. The LDA calculation of Anua and his group 13 17 reported the band gap values of 1.1 and 1.60 eV for their LDA and GW calculations, respectively.…”