Papers citing A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3
DFT Study of SrHfO3 and SrHf0.88Ce0.11O3 Perovskites: Structural Stability, Electronic and Optical Properties, Elasto-Mechanical Behavior, and Photocatalytic Activity for Methylene Blue Degradation
Journal of Electronic Materials · 2025-01-22
Azka Rehman, Monis Bin Abid, Gul‐E‐Nayyab, Fahmiruddin Esa
Read original paper ↗ ·Density functional theory study of halide double perovskites A₂KTlX₆ (A = Cs, Rb; X = Cl, Br) for photovoltaic applications
Computational Condensed Matter · 2025-02-06
Sayed Sahriar Hasan, Mist Shamima Akter, Nazifa Absar, Md Zillur Rahman, Md Ariful Islam, Md. Zahid Hasan
Read original paper ↗ ·First-principles exploration of redox, electronic, thermoelectric, and thermodynamic properties of binary transition metal NaX1/3Mn2/3O2 (X = Ag, W, Zr) for enhanced performance of Na-ion batteries
Inorganic Chemistry Communications · 2025-02-21
Ahmad Usman, Ghulam Murtaza, Ahmad Ayyaz, Imed Boukhris, Hafiz Irfan Ali, M. Basit Shakir, Hanof Dawas Alkhaldi, Maryam Touqir, Thamraa M. Alshahrani, Muhammad Umair Ashraf
Read original paper ↗ ·DFT Simulation of Eco-friendly Halide Double Perovskites A2AuInCl6 (A = K and Rb) for Optoelectronic and Thermoelectric Devices
Journal of Inorganic and Organometallic Polymers and Materials · 2025-04-02
Murefah mana Al‐Anazy, Hafiz Irfan Ali, Ahmad Ayyaz, Omar Zayed, Tariq M. Al-Daraghmeh, Ali El‐Rayyes, Radhakrishnan Anbarasan, Qasim Mahmood
Read original paper ↗ ·First Principles Investigation of Optoelectronic and Thermoelectric Functionality of Double Perovskites K2AuAlX6 (X = Cl or Br) for Energy Conversion Applications
Journal of Inorganic and Organometallic Polymers and Materials · 2025-06-06
Murefah mana Al‐Anazy, M. Zaman, Ahmad Ayyaz, Majed Y. A. Almashnowi, Imed Boukhris, Qasim Mahmood, S. Bouzgarrou, Mohammed Sultan Al-Buriahi
Read original paper ↗ ·Hydrogen storage potential of perovskite hydrides: Ab-initio investigations and prospects for clean hydrogen energy
International Journal of Hydrogen Energy · 2025-06-26
Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Abdullah M. Al‐Enizi, Jongwan Jung
Read original paper ↗ ·Pressure-dependent structural, elastic, electronic, thermodynamic, and optical properties of LuGaO3 perovskite: A first-principles study
AIP Advances · 2025-08-01
Uchit Chaudhary, Gopi Chandra Kaphle, S. K. Yadav
Read original paper ↗ ·Predicting hydrogen storage, mechanical, thermodynamic, and electronic characteristics of perovskite hydrides NaBH3 (B=Cu, Zn, Cd): A first-principles study
International Journal of Hydrogen Energy · 2025-08-06
Ahmad Ayyaz, M. Zaman, Noura Dawas Alkhaldi, Qasim Mahmood, Murefah mana Al‐Anazy, Muhammad Younas, S. Bouzgarrou, Imed Boukhris
Read original paper ↗ ·A first-principles investigation on the structural, optoelectronic, mechanical and thermoelectric properties of double Cs2XAuF6 (X = Al, Ga) perovskites for green energies
Indian Journal of Physics · 2025-08-20
Muhammad Jamil, Junaid Munir, Quratul Ain, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid, Abdullah Saleh Aldwayyan
Read original paper ↗ ·Investigation of Elastic and Thermodynamic Properties of XA2B4 (X = Mg, Zn, Cd; A = Sc, Y; B = S, Se) Spinel Compounds
Acta Physica Polonica A · 2025-09-04
Zubaida Noor, Ghulam Murtaza, Muhammad Awais Jehangir, Aijaz Rasool Chaudhry
Read original paper ↗ ·Stability and hydrogen storage performance of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides via DFT and AIMD
RSC Advances · 2026-01-01
Muhammad Kaleem, Malik Muhammad Asif Iqbal, Asif Nawaz Khan
Read original paper ↗ ·A DFT and MD analysis to predict hydrogen storage, mechanical, thermodynamic, electronic, and optical characteristics of novel perovskite hydrides XZrH3 (X= Mg, Ca, and Sr)
International Journal of Hydrogen Energy · 2026-01-20
Ahmadullah Hridoy, S. Mahmud Nabil, A.K.M. Ahsanul Habib
Read original paper ↗ ·Titanium-based emerging double perovskite hydrides X2TiH6(X=Na, K, Rb) for hydrogen storage and energy harvesting applications: First principles approach
Surfaces and Interfaces · 2026-01-31
Wajid Ali, G. Murtaza, Ahmad Ayyaz, Fizza Aftab, Mohd Taukeer Khan, Imed Boukhris, Ali El‐Rayyes
Read original paper ↗ ·Exploring structural, electro-optic, elastic, and thermoelectric properties of double perovskites A2ScCuCl6 (A = Li, Na) via DFT study
Indian Journal of Physics · 2026-03-25
Muhammad Ibrar, Shamim Khan, Aboud Ahmed Awadh Bahajjaj, Mohsin Kazi, Kiran Batool, G. Murtaza, Aurang Zeb
Read original paper ↗ ·First-principles exploration of Na2LiXH6 (X = Y, Mn) hydrides: Toward next-generation hydrogen storage materials
International Journal of Hydrogen Energy · 2026-03-30
Muhammad Tanzeel, Amna Ali Nasir, Muhammad Kaleem, Asif Nawaz Khan, Hafiza Khoula Ilyas, Haris Tanveer, Moussab Harb
Read original paper ↗ ·First principle study of structural, mechanical, electronic, dynamical and optical properties of CaZrS 3 − x T e x ( x = 0 , 1 , 2 , 3 ) chalcogenide perovskite materials for optoelectronics and photovoltaic applications
Physica B Condensed Matter · 2026-04-08
Mulugetta Duressa Kassa, Yeserash Mekonnen, Lijalem Kelemu Shita, Shimelis Adem
Read original paper ↗ ·Investigate Pressure Dependent Electronic, Optical, and Thermoelectric Properties of MgLu 2 X 4 (X = S, Se) Through FP ‐ APW +lo
Journal of the Chinese Chemical Society · 2026-04-08
Muhammad Saeed, Shamim Khan, Abid Iqbal, Saad Arif, Ali S. Alzahrani, Ghulam Murtaza
Read original paper ↗ ·First‐principles Study of Ca‐Alloying Effect on the Electronic, Structural, and Optical Response of MgH 2 ‐Based Metal Hydrides
ChemistrySelect · 2026-06-01
Mulugetta Duressa Kassa
Read original paper ↗ ·Revealing thermodynamic stability, optoelectronic, and thermoelectric characteristics of heavy metals based halide double perovskites Rb2(As/Bi)AuZ6 (Z = Cl, Br): DFT and AIMD study
Polyhedron · 2026-06-15
M. Basit Shakir, Ahmad Ayyaz, G.H. Mohamed Saeed, Radhakrishnan Anbarasan, S. Bouzgarrou, Abdullah R. D. Almohammedi, Ali El‐Rayyes, Murefah mana Al‐Anazy
Read original paper ↗ ·Alloying enhanced structural, electronic, elastic and optical properties of CaHf1-xGexS3 (x = 0.00, 0.25, 0.50, 0.75, and 1.00) chalcogenide perovskites for Optoelectronic Applications: First Principle Study
Indian Journal of Physics · 2026-07-22
Mulugetta Duressa Kassa
Read original paper ↗ ·First principle study of anion-doping effect on structural, electronic, elastic, thermodynamic and optical properties of CaHfS3−xTex(x=0,1,2,3) for photovoltaic and optoelectronic applications
Computational Condensed Matter · 2026-08-31
Mulugetta Duressa Kassa
Read original paper ↗ ·