The electronic structure of the zinc-blende (B3) and rock salt (B1) crystal phases of the magnesium sulphide has been studied at the ab initio periodic Hartree—Fock level. Binding energies, bulk modulus, Mulliken populations and band structure have been calculated and compared. At 0 K and P = 0 the B1 structure is less stable with respect to the B3 one by 0.25 eV. A phase transition B3 → B1 is calculated to occur around 1 GPa.
Electronic structure and phase transition in magnesium sulphide
ORLANDO, Roberto
1994-01-01
Abstract
The electronic structure of the zinc-blende (B3) and rock salt (B1) crystal phases of the magnesium sulphide has been studied at the ab initio periodic Hartree—Fock level. Binding energies, bulk modulus, Mulliken populations and band structure have been calculated and compared. At 0 K and P = 0 the B1 structure is less stable with respect to the B3 one by 0.25 eV. A phase transition B3 → B1 is calculated to occur around 1 GPa.
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