"US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . "Studie z\u00E1kladn\u00EDch princip\u016F optick\u00FDch vlastnost\u00ED sm\u011Bs\u00ED PbFX (X = Cl, Br, I)"@cs . . "Studie z\u00E1kladn\u00EDch princip\u016F optick\u00FDch vlastnost\u00ED sm\u011Bs\u00ED PbFX (X = Cl, Br, I)"@cs . "We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Z resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function epsilon(omega) and its zero-frequency limit epsilon(1)(0). We find that the values of epsilon(1) (0) increases with decreasing the energy gap. The reflectivity spectra and absorption coefficient has been calculated and compared with the available experimental dat"@en . "First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure" . . "We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Z resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function epsilon(omega) and its zero-frequency limit epsilon(1)(0). We find that the values of epsilon(1) (0) increases with decreasing the energy gap. The reflectivity spectra and absorption coefficient has been calculated and compared with the available experimental dat" . "Baaziz, H." . "12640" . "First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure"@en . "Generalized Gradient Approximation; Electronic-Properties; Crystal; Refinement"@en . "First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure" . "Charifi, Z." . . "European Physical Journal B" . "6"^^ . "First-principles study of the optical properties of PbFX (X = Cl, Br, I) compounds in its matlockite-type structure"@en . . "RIV/60076658:12640/07:00008335!RIV08-MSM-12640___" . "1"^^ . "422134" . . "[EEA6D2B22F87]" . . "3"^^ . . "Reshak, Ali Hussain" . "Z(MSM6007665808)" . . . . . . "P\u0159edstavili jsme v\u00FDsledky studieoptick\u00FDch vlastnost\u00ED sm\u011Bs\u00ED PbFX (X = Cl, Br, I) v jejich matlokitn\u00ED struktu\u0159e pou\u017Eit\u00EDm metody roz\u0161\u00ED\u0159en\u00FDch vln (FP-LAPW)."@cs . . "1434-6028" . . "463-468" . "RIV/60076658:12640/07:00008335" . "60" . "4" . "Reshak, Ali Hussain" .