"RIV/49777513:23640/14:43923968" . . . "P(ED2.1.00/03.0088)" . "Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles" . . . . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" . "23640" . "Al-Jaary, Ali H. Reshak" . "Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles"@en . "Sibghat, Ullah" . . . . . . "1369-8001" . "Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles" . "000344823400011" . "4"^^ . . "z\u00E1\u0159\u00ED 2014" . "Materials Science in Semiconductor Processing" . "26" . "1"^^ . "Optoelectronics; Bandstructure; DFT; Chalcopyrite semiconductors"@en . "The electronic and optical properties of MgYZ2 (Y=Si, Ge; Z=N, P) compounds are carried out using first-principle calculations within the density functional theory. The calculations show close correspondence to the available experimental data compared to the previous theoretical calculations. Band gap decreases by changing the cations Y from Si to Ge as well as Z from N to P in MgYZ2. The N/P p-states contribute majorly in the density of states. Bonding nature of the herein studied compounds is predicted from the electron density plots. Optical response of these compounds is noted from the complex refractive index, reflectivity and optical conductivity. The direct band gap and the high reflectivity of these compounds in the visible and ultraviolet regions of electromagnetic energy spectrum ensure their applications in optoelectronic and photonic domains."@en . . "10.1016/j.mssp.2014.03.053" . "Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles"@en . "8"^^ . "RIV/49777513:23640/14:43923968!RIV15-MSM-23640___" . . "[6DB8341F7C42]" . . "Khenata, R." . "Murtaza, G." . "The electronic and optical properties of MgYZ2 (Y=Si, Ge; Z=N, P) compounds are carried out using first-principle calculations within the density functional theory. The calculations show close correspondence to the available experimental data compared to the previous theoretical calculations. Band gap decreases by changing the cations Y from Si to Ge as well as Z from N to P in MgYZ2. The N/P p-states contribute majorly in the density of states. Bonding nature of the herein studied compounds is predicted from the electron density plots. Optical response of these compounds is noted from the complex refractive index, reflectivity and optical conductivity. The direct band gap and the high reflectivity of these compounds in the visible and ultraviolet regions of electromagnetic energy spectrum ensure their applications in optoelectronic and photonic domains." . "14199" . . .