A5073786327- Heusler alloys: electronic and magnetic properties
- Perovskite Materials and Applications
- Chalcogenide Semiconductor Thin Films
- Thermal Expansion and Ionic Conductivity
- Advanced Thermoelectric Materials and Devices
- MXene and MAX Phase Materials
- Magnetic and transport properties of perovskites and related materials
- Advanced Semiconductor Detectors and Materials
- 2D Materials and Applications
- Boron and Carbon Nanomaterials Research
- Multiferroics and related materials
- Hydrogen Storage and Materials
- Nuclear Materials and Properties
- Superconductivity in MgB2 and Alloys
- Ferroelectric and Piezoelectric Materials
- Solid-state spectroscopy and crystallography
- Intermetallics and Advanced Alloy Properties
- Crystal Structures and Properties
- High-pressure geophysics and materials
- Quantum Dots Synthesis And Properties
- ZnO doping and properties
- Inorganic Chemistry and Materials
Mohammed V University
2021-2025
<title>Abstract</title> This research investigates the halide double perovskite Rb<sub>2</sub>GeBr<sub>6</sub> as a promising candidate for photovoltaic and thermoelectric applications. Its structural, mechanical, dynamic, optical, electronic characteristics, well its performance, were examined using density functional theory (DFT). Additionally, properties evaluated semi-classical Boltzmann transport combined with DFT. The optimized geometry of confirmed cubic structure lattice constants =...
The search for new materials with attractive properties is crucial to the technological development of optoelectronic applications, including photovoltaic solar cells, photodetectors and light-emitting diodes. Using density functional theory (DFT), structural, elastic, electronic, optical, phonon cubic halide perovskites AgMgX 3 (X[Formula: see text]F, Cl, Br) have been investigated in this work. structural study showed that equilibrium lattice constants AgMgF , AgMgCl AgMgBr are...
By using the density functional theory (DFT) in combination with Boltzmann transport theory, influence of Mg concentrations (x) doping on thermoelectric properties Hg[Formula: see text]Mg x Se ternary alloys was systematically investigated. The generalized gradient approximations Perdew–Burke–Ernzerhof (GGA-PBE) have been used to illustrate exchange correlation potential. thermodynamic stability studied compounds analyzed terms formation energy. Various parameters, such as Seebeck...
In this work, we present theoretical calculations of the structural, electronic, optical and thermoelectric properties perovskite oxides LaMO 3 (M = Ga or In) using density functional theory (DFT) with GGA–PBE approximation, as implemented in ABINIT code. The cubic crystal structure compounds changes its volume increases when atom is replaced by an atom. addition, negative formation energies suggest thermodynamic stability studied compounds. Electron charge densities reveal ionic bond...
In this work, the structural, electronic and optical properties of CsMF3 (M= Si or Ge) fluoroperovskites have been investigated by using density functional theory calculations (DFT) with generalized gradient approximation Perdew–Burke–Ernzerhof (GGA-PBE). The optimized equilibrium lattice parameters studied compounds are calculated exploited to deduce direct band gap energy study properties. From results, it is found that these materials exhibit a non-magnetic p-type semi-conductor high...
The present work uses first-principles methods to investigate the structural, electronic, optical, and thermoelectric properties of perovskite MoMnO3. This research utilizes density functional theory (DFT) within Wien2k code.
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