Papers by Md Kamal Hossain
In the present study, first-principles Density Functional Theory (DFT) with Generalized Gradient ... more In the present study, first-principles Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) is exploited to investi-gate different properties of AlB2 by using ultra-soft Pseudopotential technique. The study involves the calculations of the structural, mechanical, electron-ic, optical and thermodynamical properties of AlB2. All these properties are studied at ambient condition and at various temperatures and pressures. It is found that the volume decreases with increasing pressure. Our calculated elastic constants agree with the previous theoretical data expect for C12. and AlB2 is found to be brittle. Calculated electronic band structures are doubly degenerate along Γ-A direction. The total DOS curves of this compound shares similar free-electron-like metallic features. The B 2p states dominate the conductivity of AlB2. The reflectivity spectrum shows that the material is a good reflec-tor within the energy range, 8.15-20.65 eV and the materials should have no band gap. The static refractive index of AlB2 is found to have the values ~ 6.76. Debye temperature increase with pressure. The temperature dependence of α is very weak at higher temperatures and higher pressures.
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Papers by Md Kamal Hossain