International audienceA periodic ab initio Hartree-Fock method was used to evaluate a no. of electronic and structural properties of MgH2. The calcd. quantities are the equil. lattice parameters, the cohesive energy, the elastic consts., the energy-band structure, the d. of states, the electronic charge distribution and the Compton profiles. For the 2 former properties correlation effects are taken into account and improve the agreement with the exptl. data. The strongly but not fully ionic character of MgH2 is confirmed by the present study
International audienceThe properties of hcp magnesium are investigated using the density functional ...
A periodic ab initio Hartree-Fock method (the program CRYSTAL) has been used to evaluate the total-e...
A periodic ab initio Hartree-Fock method (the program CRYSTAL) has been used to evaluate the total-e...
A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and struct...
A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and struct...
A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and struct...
A three-dimensional potential energy surface for the ground electronic state of MgH2 has been constr...
International audienceThe electronic structure of the MgH molecule is investigated using a pseudopot...
International audienceThe electronic structure of the MgH molecule is investigated using a pseudopot...
International audienceThe electronic structure of the MgH molecule is investigated using a pseudopot...
Ab initio electronic structure calculations of the Mg15TMH32 (TM - transition metals - 6.25 at.%) sy...
A study on the effect of the presence of charged vacancy on the electronic and magnetic properties o...
The properties of hcp magnesium are investigated using the density functional method with the linear...
The properties of hcp magnesium are investigated using the density functional method with the linear...
The properties of hcp magnesium are investigated using the density functional method with the linear...
International audienceThe properties of hcp magnesium are investigated using the density functional ...
A periodic ab initio Hartree-Fock method (the program CRYSTAL) has been used to evaluate the total-e...
A periodic ab initio Hartree-Fock method (the program CRYSTAL) has been used to evaluate the total-e...
A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and struct...
A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and struct...
A periodic ab initio Hartree-Fock method has been used to evaluate a number of electronic and struct...
A three-dimensional potential energy surface for the ground electronic state of MgH2 has been constr...
International audienceThe electronic structure of the MgH molecule is investigated using a pseudopot...
International audienceThe electronic structure of the MgH molecule is investigated using a pseudopot...
International audienceThe electronic structure of the MgH molecule is investigated using a pseudopot...
Ab initio electronic structure calculations of the Mg15TMH32 (TM - transition metals - 6.25 at.%) sy...
A study on the effect of the presence of charged vacancy on the electronic and magnetic properties o...
The properties of hcp magnesium are investigated using the density functional method with the linear...
The properties of hcp magnesium are investigated using the density functional method with the linear...
The properties of hcp magnesium are investigated using the density functional method with the linear...
International audienceThe properties of hcp magnesium are investigated using the density functional ...
A periodic ab initio Hartree-Fock method (the program CRYSTAL) has been used to evaluate the total-e...
A periodic ab initio Hartree-Fock method (the program CRYSTAL) has been used to evaluate the total-e...