First-principles calculations of elastic constants of c-BN

“…The Debye temperature (Θ D ) is a fundamental physical property and correlates with many physical properties of solids, such as specific heat and the thermal coefficient. 49 The Table III direct to indirect. At ambient pressure, the valence band maximum (VBM) and the conduction band minimum (CBM) are both at Γ point, but the VBM and CBM are at Γ point and A point at 50 GPa, respectively.…”

Section: Resultsmentioning

confidence: 99%

Elastic anisotropy and electronic properties of Si3N4 under pressures

et al. 2016

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First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. Anisotropy studies show that three Si3N4 phases exhibit a large anisotropy. Furthermore, using the HSE06 hybrid functional, the monoclinic, tetragonal and orthorhombic phases are found to be wide band-gap semiconductors. The pressure induced band gap direct-indirect transition is found for monoclinic Si3N4. The elastic modulus, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in three Si3N4 phases are also investigated in detail.

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First-principles calculations of elastic constants of c-BN

Cited by 115 publications

References 35 publications

First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Sb2Te3 under pressure

First-principles study of structural, elastic, electronic and thermodynamic properties of topological insulator Sb2Te3 under pressure

Pressure effect on the structural, elastic, electronic and optical properties of the Zintl phase KAsSn, first principles study

Elastic anisotropy and electronic properties of Si3N4 under pressures

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