RA
Rana M. Arif Khalil
Bahauddin Zakariya University
Research areas: Materials Science · Materials Chemistry · 2D Materials and Applications · Machine Learning in Materials Science · Advanced Memory and Neural Computing
0000-0002-1035-1598
About
Density Functional Theory, CASTEP,Wien2K, VASP, GULP, DFT codes, Electronic Properties, Vibrational Properties, Optical Properties
Employment
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Bahauddin Zakariya University Associate Professor
Education
Education history is unavailable.
Projects & Funding
Projects & funding information is unavailable.
Publications (135)
- First-principles design of XYAlH6 (X = Li, Na; YBe, Mg) complex hydrides for hydrogen storage and energy conversion applications Save
- B-Site Engineering in Terbium-Based Perovskites: Unveiling TbRuO and TbOsO for High-Performance Optoelectronics-A DFT Study Save
- Charge transport mechanisms in layered perovskite ACr2O7 (A = Be, Mg, Ca, Ba) structures: DFT perspectives Save
- Comprehensive computational investigation for exploring physical properties of mechanically stable layered chalcogenides X2CdSe4 (X = Ga, Tl) for optoelectronic applications Save
- DFT engineering of lanthanide-doped Cs2Snx_2RE2Cl6 (RE = La, Ce, Pr, Nd) double perovskites: Tailoring optoelectronic, magnetic and mechanical properties for photovoltaic applications Save
- Charge Transport Mechanisms in Layered Perovskite Structures: Dft Perspectives Save
- Comprehensive computational analysis for exploring physical properties of mechanically robust metal chalcogenides MLaS2 (M = Ag, Au): energy harvesting efficient materials Save
- Computational investigation of the phase stability, electronic, optical, phonon spectrum, and elastic behavior of layered perovskites Ca2XO4 (X = Zr, Hf) for optoelectronic applications Save
- Dft Study of Physical Properties of Ba2xteo6 (X = Hf, Zr, CE) Perovskites for Smart Memory Devices Save
- Enhancing Resistive Switching Behaviour in Double Perovskites Through Doping and Silver Vacancies: A First-Principles Analysis Save
- Enhancing resistive switching behavior in double perovskites through doping and silver vacancies: A first-principles analysis Save
- Exploring Cs-based double halide perovskites for energy applications: a study of thermoelectric, optical, and spin-polarized magnetic properties Save
- First principles insight of Cu2CdMSe4 (M = Zr, Hf) quaternary chalcogenides as eco-friendly materials for optoelectronic and photovoltaic applications Save
- First-principles study of lutetium-based double hydride perovskites (Cs₂CaLuH₆, Cs₂SrLuH₆, Cs₂BaLuH₆) as promising materials for hydrogen energy fuel cells: a DFT study Save
- Insight into the physical characteristics of novel inorganic chalcogenides MAg3Se4 (M=V, Nb, Ta) with exceptional stability using WIEN2K for its applications in photovoltaics Save
- Metal layer intercalation with Mxene to enhance the performance of supercapacitor: Using DFT approach Save
- Next-Level Mexenes: Dft Insights into the Enhanced Mechanical and Electronic Properties of Ti2xc2 (X = Ni, Fe, Mn, Co) Save
- Next-Level Mexenes: Dft Insights into the Enhanced Mechanical and Electronic Properties of Ti2xc2 (X = Ni, Fe, Mn, Co) Save
- Tailoring the properties of Ti3C2 MXenes via transition metal doping for RRAM applications: Using ab-initio calculation Save
- The Ab-Initio Investigation of Structural, Electronic, Mechanical, Dynamical and Thermodynamic Properties of Double Halide Cs2SrTaCl6, Cs2SrTaBr6, and Cs2BaTaBr6 Perovskites: A Dispersion Corrected DFT Study Save