Fazle Subhan, Sikander Azam, Gulzar Khan, Muhammad Irfan et al.
Using first principles density functional theory (DFT) simulations, the structural, electronic, optical and elastic properties of CaTa2O6 oxide for cubic and orthorhombic phases are studied by highly accurate (FP-LAPW) method within the GGA + U approximation. The calculated lattice parameters are co...
Sikander Azam, Zeesham Abbas, Qasim Bilal, Muhammad Irfan et al.
Cadmium sulfide has been the subject of wide studies due to its vast applications in solar cells. Bilayer system of Fe doped CdS, is used for synthesis of metal coated semiconductor nanocrystals to fabricate variety of electroluminescent and optical devices. The electronic and optical properties of ...
Souraya Goumri‐Said, Adil Alshoaibi, Sikander Azam, R. Khenata et al.
This research paper delves into the optoelectronic and thermoelectric properties of the quaternary layered selenide compound CsZrCuSe3, employing a comprehensive computational approach based on density functional theory (DFT) with the HSE06 functional and Boltzmann transport theory. CsZrCuSe3 is a q...
Sikander Azam, Saleem Ayaz Khan, R. Khenata, S. H. Naqib et al.
V tomto rukopisu byla zkoumána elektronická struktura, vazebná povaha a optické vlastnosti ternární sloučeniny Ba2HgS5 pomocí teorie hustotních funkcí (DFT). K modelování výměnných a korelačních potenciálů byly použity generalizované gradientové aproximace (GGA), Engel a Vosko a generalizované gradi...
F. Dahmane, C. Zouaneb, A. Abdiche, H. Meradji et al.
In this study, we have investigated the structural, electronic and magnetic properties of the Hf2CrZ (Z = B, Ga, In, Si, Ge, Sn) full Heusler materials in both Hg2CuTi and Cu2MnAl type structures. These investigations have been carried out by employing the first-principles computational method - ful...
Sikander Azam, Muhammad Irfan, Muhammad Waqas Iqbal, Muhammad Arshad Kamran et al.
Mahpara Ghazanfar, Sikander Azam, Muhammad Farooq Nasir, Saleem Ayaz Khan et al.
Many materials have emerged recently to replace the non rare-earth red phosphors in aim to achieve high efficiency in converting blue light into white light and replace the old incandescent light bulbs by new light-emitting diodes (LEDs). Nitridolithoaluminate, Ca[LiAl3N4]:Eu2+ has shown to be a nar...
Sikander Azam, Muhammad Irfan, Zeesham Abbas, Saleem Ayaz Khan et al.
The current work is a study of optoelectronic properties of Nd3+ doped CaTa2O6 using the FP-LAPW (full potential-linear augmented plane wave) method as implemented within the WIEN-2k code. The GGA (generalized gradient approximation) has been used as EXC (exchange-correlation) functional for the cal...
N. Serir, F. Ckiker, H. Khachai, A. Bouhemadou et al.
The structural, electronic, elastic and thermal properties of the tetragonal quaternary Li6BeZrF12 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2K code based on the density functional theory (DFT) and generated gradient approximat...