DFT and TDDFT studies of the new inorganic perovskite CsPbI3 for solar cell applications

S Idrissi, H Labrim, L Bahmad, A Benyoussef - Chemical Physics Letters, 2021‏ - Elsevier
In this paper, the density functional theory (DFT) and time-dependent density-functional
theory (TDDFT) have been used to study the structural, electronic and optical properties of …

Band gaps of the solar perovskites photovoltaic CsXCl3 (X= Sn, Pb or Ge)

S Idrissi, S Ziti, H Labrim, L Bahmad - Materials Science in Semiconductor …, 2021‏ - Elsevier
In this work, we are studying structural and electronic properties of the solar perovskites
photovoltaic CsXCl3 (X= Sn, Pb or Ge) using the ab-initio calculations under the Quantum …

A comparative study of the mechanical stability, electronic, optical and photocatalytic properties of CsPbX 3 (X= Cl, Br, I) by DFT calculations for optoelectronic …

M Aktary, M Kamruzzaman, R Afrose - RSC advances, 2022‏ - pubs.rsc.org
Organic free Cs-based perovskite materials are potential candidates for electronic and
optoelectronic applications. A systematic comparative study of the mechanical, electronic …

Structural, Electronic, Magnetic, Elastic, Thermoelectric, and Thermal Properties of Co2FeGa1−xSix Heusler Alloys: First-Principles Calculations

MY Raïâ, R Masrour, M Hamedoun, J Kharbach… - … of Superconductivity and …, 2023‏ - Springer
In this study, we have investigated the structural, electronic, magnetic, elastic, thermoelectric,
and thermal properties of Co2FeGa1− xSix with 0≤ x≤ 1 through the first-principles density …

Pressure-dependent comparative study of the mechanical, electronic, and optical properties of CsPbX 3 (X= Cl, Br, I): a DFT study for optoelectronic applications

M Aktary, M Kamruzzaman, R Afrose - Materials Advances, 2023‏ - pubs.rsc.org
Inorganic metal-halide perovskite (MHP) materials are potential candidates for
optoelectronic and energy-storage device applications. In this work, a systematic hydrostatic …

Half-Metallicity and Magnetism in the Full Heusler Alloy Fe2MnSn with L21 and XA Stability Ordering Phases

S Idrissi, S Ziti, H Labrim, L Bahmad - Journal of Low Temperature Physics, 2021‏ - Springer
In this paper, we study and discuss the ab initio method and Monte Carlo simulations of the
Fe 2 MnSn full Heusler alloy for the both structures: XA and L2 1. In fact, we have computed …

Magnetic properties and half metallic behavior of the Full-Heusler Co2FeGe alloy: DFT and Monte Carlo studies

M Mouatassime, Y Selmani, S Idrissi, L Bahmad… - Journal of Solid State …, 2021‏ - Elsevier
The study of structural, electronic and magnetic alloy properties of the full-Heusler Co 2
FeGe has been undertaken using the first principle method based on the density functional …

A DFT study of the equiatomic quaternary Heusler alloys ZnCdXMn (X= Pd, Ni or Pt)

S Idrissi, H Labrim, S Ziti, L Bahmad - Solid State Communications, 2021‏ - Elsevier
In this manuscript, we investigate the structural, electronic and magnetic properties of the
quaternary Heusler alloys ZnCdXMn (X= Pd, Ni or Pt) by using the first-principle …

DFT and TDDFT studies of structural, electronic and optical properties of the inorganic solar perovskites XPbBr3 (X = Li or Na)

S Idrissi, L Bahmad, A Benyoussef - Phase Transitions, 2022‏ - Taylor & Francis
In this paper, we study the structural, electronic and optical properties of the inorganic solar
perovskites XPbBr3 (X= Li or Na). We applied the two methods: the density-functional theory …

[HTML][HTML] Investigations on stability, Gilbert dam**, electronic and magnetic properties along with Curie temperature for quaternary Heusler alloys CrTiCoZ

XP Wei, ZY Mei, X Liu, X Tao - Results in Physics, 2024‏ - Elsevier
In the current manuscript, we systematically investigated the stability, Gilbert dam**
parameters, electronic and magnetic properties, exchange interactions and Curie …