A theoretical study of the structural, electronic, optical and lattice dynamical properties of SrCl2 in the cubic fluorite structure has been performed using first-principles calculations. The calculated ground state and elastic properties are in good agreement with the experiments. The calculated band gap is underestimated within the generalized gradient approximation for the exchange and correlation functional. GW calculations have been performed in order to improve the band gap and good agreement with the experiment is obtained. The phonon dispersion relations are discussed in detail in addition to the ground state and elastic properties. Also, the optical properties are computed with DFT corrected by the GW approximation
The molecular geometry of strontium dichloride has been determined by high-temperature electron diff...
International audienceThe SrCu2O2 material is a p-type transparent conductive oxide. A theoretical s...
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) meth...
The results of first-principles theoretical study of the structural, electronic and optical propert...
The results of first-principles theoretical study of the structural, electronic and optical properti...
SrClF is an important optical crystal and has many technological applications. In this work, vibrati...
The phonon vibrational frequencies, electronic and elastic properties of SrFCl, one of the members ...
A theoretical study of structural, elastic, electronic and optical properties of CaF2, SrF2 and BaF...
cited By 63International audienceThe full-potential linearized augmented plane wave method (FP-LAPW)...
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) meth...
The electronic structure of fluorite crystals are studied by means of density functional theory with...
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) meth...
The electronic structure of fluorite crystals are studied by means of density functional theory with...
The electronic and magnetic properties of SrFeO2 with different magnetic configurations have been ca...
A systematic investigation of structural properties at ambient as well as at high pressure has been ...
The molecular geometry of strontium dichloride has been determined by high-temperature electron diff...
International audienceThe SrCu2O2 material is a p-type transparent conductive oxide. A theoretical s...
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) meth...
The results of first-principles theoretical study of the structural, electronic and optical propert...
The results of first-principles theoretical study of the structural, electronic and optical properti...
SrClF is an important optical crystal and has many technological applications. In this work, vibrati...
The phonon vibrational frequencies, electronic and elastic properties of SrFCl, one of the members ...
A theoretical study of structural, elastic, electronic and optical properties of CaF2, SrF2 and BaF...
cited By 63International audienceThe full-potential linearized augmented plane wave method (FP-LAPW)...
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) meth...
The electronic structure of fluorite crystals are studied by means of density functional theory with...
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) meth...
The electronic structure of fluorite crystals are studied by means of density functional theory with...
The electronic and magnetic properties of SrFeO2 with different magnetic configurations have been ca...
A systematic investigation of structural properties at ambient as well as at high pressure has been ...
The molecular geometry of strontium dichloride has been determined by high-temperature electron diff...
International audienceThe SrCu2O2 material is a p-type transparent conductive oxide. A theoretical s...
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) meth...