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Ish: Density Functional Theory Analysis on the Multifunctional Attributes of Narrow Bandgap Half-Heusler alloys NiHfZ (Z = Si and Ge) via TB-mBJ Approach

BoltzTraP. A code for calculating band-structure dependent quantities
Georg K. H. Madsen, David J. Singh
Maqola200637 iqtibos
ABI
A density functional theory study of the structural, mechanical, optoelectronics and thermoelectric properties of InGeX3 (X = F, Cl) perovskites
Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +3
Maqola202418 iqtibos
ABI
A DFT exploration of the optoelectronic and thermoelectric features of a novel halide double perovskite A<sub>2</sub>YAuI<sub>6</sub> (A = Rb, Cs) for solar cell and renewable energy applications
Abrar Nazir, Aparna Dixit, Ejaz Ahmad Khera +3
Maqola202415 iqtibos
ABI
Tunable opto-electronic and thermoelectric response of alkali based half-Heusler semiconductors AMgN (A = Rb, Cs) for sustainable energy: A computational approach
Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +2
Maqola202413 iqtibos
ABI
First principles exploration of structural stability, optoelectronic and thermoelectric properties of BaXO3 (X = Hf, Ti, V) for solar cell applications
Ejaz Ahmad Khera, Abrar Nazir, Mumtaz Manzoor +4
Maqola202412 iqtibos
ABI
Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X=Cl, Br, and I) for energy storage applications: First principles investigations
Abrar Nazir, Ejaz Ahmad Khera, Khaled Althubeiti +4
MaqolaPerovskite Materials and ApplicationsChemical Physics202411 iqtibos
ABI
A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies
Ammar M. Tighezza, Abrar Nazir, Ejaz Ahmad Khera +3
Maqola202410 iqtibos
ABI
Screening the structural, optoelectronic and thermoelectric features of novel inverse perovskites X3MgNa (X= Cl, Br and I): A theoretical investigation
Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +4
Maqola20249 iqtibos
ABI
Theoretical Engineering of Structural, Electronic, and Optical Characteristics of Double Perovskite Sr2XWO6 (X = Co, Zn) for Optical Devices
Abrar Nazir, Ejaz Ahmad Khera, Zeeshan Anjum +3
Maqola20249 iqtibos
ABI
Probing the opto-electronic, thermoelectric, thermodynamic and elastic responses of lead-free double perovskite Li2ATlCl6 (A = Na and K) for potential photovoltaic and high- energy applications: A DFT study
Qiguo Xiao, Abrar Nazir, Ejaz Ahmad Khera +5
Maqola20249 iqtibos
ABI
Lead-Free Double Halide Perovskite Compounds: Unveiling the Structural, Optoelectronic, and Transport Properties of A2TlRhF6 (A = K, Rb) for Robust and Sustainable Green Energy Applications
Abrar Nazir, Arti Saxena, Ejaz Ahmad Khera +5
MaqolaPerovskite Materials and ApplicationsJournal of Inorganic and Organometallic Polymers and Materials20257 iqtibos
ABI
High spin polarization and half-metallic ferromagnetism in novel Half–Heusler FeCrX (X = S, Se and Te) alloys using first-principles calculations
Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +2
Maqola20247 iqtibos
ABI
Role of Anion Variation in Physical Properties of Novel Vacancy Ordered Ga2PtX6 (X = Br and I) for Solar Cell and Thermoelectric Applications
Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +5
MaqolaChalcogenide Semiconductor Thin FilmsJournal of Inorganic and Organometallic Polymers and Materials20256 iqtibos
ABI
Improving the efficiency of FP-LAPW calculations
Max Petersen, Frank R. Wagner, Lars Hufnagel +3
Maqola20006 iqtibos
ABI
ShengBTE: A solver of the Boltzmann transport equation for phonons
Wu Li, Jesús Carrete, Nebil A. Katcho +1
Maqola20146 iqtibos
ABI
A DFT Insight on the physical, optoelectronic and thermoelectric characteristics of half-Heusler NaZn(N/P) compounds for power generation applications
Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor +4
Maqola20256 iqtibos
ABI
A DFT Approach to Insight on the Structural, Optoelectronic and Thermoelectric Properties of Cubic Perovskites YXO3 (X = Ga, In) for Renewable Energy Applications
Khalid A. Alrashidi, Aparna Dixit, Abrar Nazir +5
Maqola20245 iqtibos
ABI
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
John P. Perdew, Kieron Burke, Yue Wang
Maqola19965 iqtibos
ABI
Wide Band Gap Chalcogenide Semiconductors
Rachel Woods-Robinson, Yanbing Han, Hanyu Zhang +4
Maqola20204 iqtibos
ABI
Comprehensive investigation of half Heusler alloy: Unveiling structural, electronic, magnetic, mechanical, thermodynamic, and transport properties
Bharti Gurunani, Sukriti Ghosh, Dinesh C. Gupta
Maqola20244 iqtibos
ABI
Density functional theory
Maylis Orio, Dimitrios A. Pantazis, Frank Neese
Sharh maqola20094 iqtibos
ABI
First Principle Study of Structural, Electronic, Elastic, and Magnetic Properties of Half-Heusler Compounds ScTiX (X = Si, Ge, Pb, In, Sb, and Tl)
Nasir Rahman, Mudasser Husain, Juan Yang +9
Maqola20203 iqtibos
ABI
Exploring the multifaceted properties: structural, electronic, magnetic, mechanical, thermodynamic, transport, and optical characteristics of rhodium-based half-Heusler alloys
Bharti Gurunani, Dinesh C. Gupta
Maqola20243 iqtibos
ABI
Unveiling physical properties of LaMnSb and LuMnSb half-Heusler compounds for green energy applications: A DFT exploration
Qiong Peng, Abrar Nazir, Ejaz Ahmad Khera +5
Maqola20253 iqtibos
ABI
Insight into the structural, elastic, lattice dynamical, optical, and thermoelectric properties of novel Heusler alloy LiCaBi by first-principles approach
Jisha Annie Abraham, Debidatta Behera, Kshitij Srivastava +5
Maqola20233 iqtibos
ABI