2004
DOI: 10.1002/pssb.200302064
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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 elas… Show more

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Cited by 114 publications
(53 citation statements)
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“…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 %.…”
Section: Homopolar and Heteropolar Energies And The Bonding-antibosupporting
confidence: 92%
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“…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 %.…”
Section: Homopolar and Heteropolar Energies And The Bonding-antibosupporting
confidence: 92%
“…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.…”
Section: Homopolar and Heteropolar Energies And The Bonding-antibomentioning
confidence: 94%
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“…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.…”
Section: Introductionmentioning
confidence: 99%