In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U ap...In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U approximation are calculated. The elastic calculations indicate that the CrSb-ZB is a ductile material. However, the calculation of Deby temperature indicates that the CrSb-ZB is meta-stable. The half-metallicity character is also preserved at CrSb/InP (001) interface by GGA + U. The conduction band minimum (CBM) of CrSb in the minority spin case lies about 1.26 eV above that of GaSb, suggesting that the major spin can be injected into GaSb without being flipped to the conduction bands of the minor spin.展开更多
The electronic and optical characteristics of the Sc2 CoSi Heusler with L21 structure and also the surface effect on electronic and optical properties, and the ?lms thermodynamic stability of the [001] direction in fo...The electronic and optical characteristics of the Sc2 CoSi Heusler with L21 structure and also the surface effect on electronic and optical properties, and the ?lms thermodynamic stability of the [001] direction in four cases including:Sc-Sc, Sc-Co, Sc-Si and Co-Si terminations are studied using the ?rst principles calculations(FPLAPW) within the framework of the density functional theory(DFT). The band structure calculations represent the ferromagnetic halfmetallic properties with 100% spin polarization and 0.54 e V indirect gap in spin down for Sc2 CoSi bulk with optimized lattice parameters of 6.25 A?. The total magnetic moment obtained for this compound is-1.0 μB, which is in accordance with Slater-Pauling rule. The half-metallic(HM) behavior by 100% spin polarization at Fermi level is occurred in the Sc-Si termination with a 0.32 eV gap in down spin. The optical responses have been calculated for the bulk and ScSi termination by a red shift in these parameters and the metallic treatments have been increased. According to the thermodynamic phase diagrams, it is shown the Sc-Si and Sc-Sc terminations are more stable than other terminations.展开更多
文摘In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U approximation are calculated. The elastic calculations indicate that the CrSb-ZB is a ductile material. However, the calculation of Deby temperature indicates that the CrSb-ZB is meta-stable. The half-metallicity character is also preserved at CrSb/InP (001) interface by GGA + U. The conduction band minimum (CBM) of CrSb in the minority spin case lies about 1.26 eV above that of GaSb, suggesting that the major spin can be injected into GaSb without being flipped to the conduction bands of the minor spin.
文摘The electronic and optical characteristics of the Sc2 CoSi Heusler with L21 structure and also the surface effect on electronic and optical properties, and the ?lms thermodynamic stability of the [001] direction in four cases including:Sc-Sc, Sc-Co, Sc-Si and Co-Si terminations are studied using the ?rst principles calculations(FPLAPW) within the framework of the density functional theory(DFT). The band structure calculations represent the ferromagnetic halfmetallic properties with 100% spin polarization and 0.54 e V indirect gap in spin down for Sc2 CoSi bulk with optimized lattice parameters of 6.25 A?. The total magnetic moment obtained for this compound is-1.0 μB, which is in accordance with Slater-Pauling rule. The half-metallic(HM) behavior by 100% spin polarization at Fermi level is occurred in the Sc-Si termination with a 0.32 eV gap in down spin. The optical responses have been calculated for the bulk and ScSi termination by a red shift in these parameters and the metallic treatments have been increased. According to the thermodynamic phase diagrams, it is shown the Sc-Si and Sc-Sc terminations are more stable than other terminations.
