Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations

  title={Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations},
  author={I R Shein and Alexander L. Ivanovskii},
  journal={Journal of Physics: Condensed Matter},
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane-wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange–correlation potential to systematically investigate elastic properties of 18 stable, metastable and hypothetical hexagonal (AlB2-like) metal diborides MB2, where M = Na, Be, Mg, Ca, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Ag and Au. For monocrystalline MB2, the optimized lattice parameters… 
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