. "0925-8388" . . . "000311503000003" . "12520" . "[589837280F98]" . . . "67407" . "7"^^ . . "CH - \u0160v\u00FDcarsk\u00E1 konfederace" . "Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds"@en . "RIV/60076658:12520/13:43884024!RIV14-MSM-12520___" . "Kamarudin, H." . . "The influence of crystallochemical affinity for crystals ZrGa2 and ZrGa3 on the optical properties was studied. We have calculated dispersion of optical constants epsilon(average)(2)(omega). We have established that application of different exchange correlation potentials XC has no significant effect on the optical constant dispersion. Moreover, use of LDA, GGA and EVGGA has an insignificant effect on the corresponding optical features. The crystallochemical transformation between the two titled compounds leads to a spectral shift of the whole epsilon(average)(2)(omega) structure: for ZrGa3 it leads to higher energy shift with respect to ZrGa2. Moreover, one can see that the first spectral peak of epsilon(average)(2)(omega) for ZrGa2 which situated at around 0.5 eV becomes very small for ZrGa3 but still situated in the same location. The first right hand side hump in epsilon(average)(2)(omega) - ZrGa2 which is located at around 1.5 eV becomes pronounced and situated at around 2.2 eV in epsilon(average)(2)(omega) - ZrGa3. For more complete information we have calculated dispersions of the electronic loss function, reflectivity and the optical conductivity."@en . . "P(ED2.1.00/01.0024)" . "Fedyna, M. F." . . "1"^^ . "546" . "The influence of crystallochemical affinity for crystals ZrGa2 and ZrGa3 on the optical properties was studied. We have calculated dispersion of optical constants epsilon(average)(2)(omega). We have established that application of different exchange correlation potentials XC has no significant effect on the optical constant dispersion. Moreover, use of LDA, GGA and EVGGA has an insignificant effect on the corresponding optical features. The crystallochemical transformation between the two titled compounds leads to a spectral shift of the whole epsilon(average)(2)(omega) structure: for ZrGa3 it leads to higher energy shift with respect to ZrGa2. Moreover, one can see that the first spectral peak of epsilon(average)(2)(omega) for ZrGa2 which situated at around 0.5 eV becomes very small for ZrGa3 but still situated in the same location. The first right hand side hump in epsilon(average)(2)(omega) - ZrGa2 which is located at around 1.5 eV becomes pronounced and situated at around 2.2 eV in epsilon(average)(2)(omega) - ZrGa3. For more complete information we have calculated dispersions of the electronic loss function, reflectivity and the optical conductivity." . . "Reshak, Ali Hussain" . "Journal of Alloys and Compounds" . "Kityk, I. V." . . "10.1016/j.jallcom.2012.08.073" . "Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds"@en . "02" . . "RIV/60076658:12520/13:43884024" . "Auluck, S." . "Ebothe, J." . . . "Reshak, Ali Hussain" . . "Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds" . "Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds" . "Fedorchuk, A. O." . . . . "Electronic band structure; Electronic charge density; DFT calculations; ZrGa2 compounds; ZrGa2; ENERGY"@en . "6"^^ .