A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and structural properties of MgH2. The calculated quantities are the equilibrium lattice parameters, the cohesive energy, the elastic constants, the energy-band structure, the density of states, the electronic charge distribution and the Compton profiles. For the two former properties correlation effects are taken into account and improve the agreement with the experimental data.The strongly but not fully ionic character of MgH2 is confirmed by the present study.

An Ab-initio Hartree-fock Study of Electronic and Structural-properties of Mgh2 / I., Baraille; C., Pouchan; Causa', Mauro; C., Pisani. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 179:(1994), pp. 39-46. [10.1016/0301-0104(93)E0328-S]

An Ab-initio Hartree-fock Study of Electronic and Structural-properties of Mgh2

CAUSA', Mauro;
1994

Abstract

A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and structural properties of MgH2. The calculated quantities are the equilibrium lattice parameters, the cohesive energy, the elastic constants, the energy-band structure, the density of states, the electronic charge distribution and the Compton profiles. For the two former properties correlation effects are taken into account and improve the agreement with the experimental data.The strongly but not fully ionic character of MgH2 is confirmed by the present study.
1994
An Ab-initio Hartree-fock Study of Electronic and Structural-properties of Mgh2 / I., Baraille; C., Pouchan; Causa', Mauro; C., Pisani. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 179:(1994), pp. 39-46. [10.1016/0301-0104(93)E0328-S]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/488979
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