Papers citing Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources
Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators
Journal of Molecular Modeling · 2022
Pallavi Verma, Chandravir Singh, Peeyush Kumar Kamlesh, Kulwinder Kaur, Ajay Singh Verma
Read original paper ↗ ·Alkaline earth based antiperovskite AsPX 3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications
Physica Scripta · 2023
Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, S.C. Sharma, Rajeev Gupta, Samah Al‐Qaisi, Ajay Singh Verma
Read original paper ↗ ·Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials
Journal of Molecular Modeling · 2023
Sunita Kumari, Peeyush Kumar Kamlesh, Lalit Kumari, Sudhir Kumar, Sarita Kumari, Rashmi Singh, Rajeev Gupta, M.S. Chauhan, Upasana Rani, Ajay Singh Verma
Read original paper ↗ ·Highly efficient and stable Ra2LaNbO6 double perovskite for energy conversion device applications
Materials Science for Energy Technologies · 2023
Jitendra Kumar Bairwa, Peeyush Kumar Kamlesh, Upasana Rani, Rashmi Singh, Rajeev Gupta, Sarita Kumari, Tanuj Kumar, Ajay Singh Verma
Read original paper ↗ ·Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources
Computational Condensed Matter · 2023
Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, Rashmi Singh, S.C. Sharma, Rajeev Gupta, Tanuj Kumar, Ajay Singh Verma
Read original paper ↗ ·Optoelectronic and thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslers: insights first principle calculations
Physica Scripta · 2023
Abdelouahid Azouaoui, Amine Harbi, Y. Toual, S. Mouchou, M. Moutaabbid, Ahmed Hourmatallah, Najib Benzakour, Khalid Bouslykhane
Read original paper ↗ ·Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr 3−x I x (x = 0 to 3): Applicable in Renewable Energy Devices
ECS Journal of Solid State Science and Technology · 2023
Monika Rani, Peeyush Kumar Kamlesh, Sunil Kumawat, Anuradha Anuradha, Upasana Rani, Gunjan Arora, Ajay Singh Verma
Read original paper ↗ ·Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb)
Physica Scripta · 2023
Djamel Allali, Rabie Amari, Abdelmadjid Bouhemadou, Ammar Boukhari, Bahri DEGHFEL, Saber Sâad Essaoud, Saad Bin-Omran, Missoum Radjai, R. Khenata, Yarub Al-Douri
Read original paper ↗ ·Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites
Journal of Molecular Modeling · 2023
Upasana Rani, Peeyush Kumar Kamlesh, Tarun Kumar Joshi, Rashmi Singh, Samah Al‐Qaisi, Rajeev Gupta, Tanuj Kumar, Ajay Singh Verma
Read original paper ↗ ·Thermoelectric performance of cadmium-based LiCdX (X = N, P, As, Sb and Bi)-filled tetrahedral semiconductors: applications in green energy resources
Pramana · 2023
Pallavi Pallavi, Chandravir Singh, Peeyush Kumar Kamlesh, Rajeev Gupta, Ajay Singh Verma
Read original paper ↗ ·A newly proposed full Heusler alloy Ir2VZ(Z=Sn, In) suitable for high-temperature thermoelectric applications: A DFT approach
Modern Physics Letters B · 2023
Shyam L. Gupta, Sumit Kumar, Anupam, Samjeet Singh Thakur, Sanjay Panwar, Diwaker
Read original paper ↗ ·Modeling and simulation of multifaceted properties of X2NaIO6 (X = Ca and Sr) double perovskite oxides for advanced technological applications
Journal of Molecular Modeling · 2023
Jitendra Kumar Bairwa, Monika Rani, Peeyush Kumar Kamlesh, Rashmi Singh, Upasana Rani, Samah Al‐Qaisi, Tanuj Kumar, Sarita Kumari, Ajay Singh Verma
Read original paper ↗ ·Thermoelectric and Optical Properties of Half–Heusler Compounds RbYX (X = Si, Ge): a First Principle Study
Springer Proceedings in Materials · 2023
Dinesh Kumar, Prakash Chand
Read original paper ↗ ·Exploring properties of organometallic double perovskite (CH3NH3)2AgInCl6: A novel material for energy conversion devices
Modern Physics Letters B · 2023
Upasana Rani, Peeyush Kumar Kamlesh, Rashmi Singh, Tanuj Kumar, Rajeev Gupta, Samah Al‐Qaisi, Kulwinder Kaur, Ajay Singh Verma
Read original paper ↗ ·Mechanical, electronic and dynamical properties of T2-Al2MgC2 under pressure
Modern Physics Letters B · 2023
Haiying Wu, Yahong Chen, Xiangyu Han, Pengfei Yin, Zi‐Jiang Liu
Read original paper ↗ ·Rare earth-based oxides double perovskites A2NiMnO6 (A= La and gd): Applications in magneto-caloric, photo-catalytic and thermoelectric devices
Physica B Condensed Matter · 2023
Monika Rani, Peeyush Kumar Kamlesh, Sunil Kumawat, Anuradha, Upasana Rani, Gunjan Arora, Ajay Singh Verma
Read original paper ↗ ·Probing the thermoelectric and optical performance of half-Heusler PtZrX (X = Si, Ge) semiconductors: a first principles investigation
Materials Advances · 2024
Bharti Gurunani, Dinesh C. Gupta
Read original paper ↗ ·First principle study of structural, electronic, optical, and thermoelectric properties of Zr1-x MxNiSn (M = Ta, Nb and x = 0.25, 0.5, 0.75) half Heusler compounds: Green energy applications
Physica B Condensed Matter · 2024
Dinesh Kumar, Prakash Chand
Read original paper ↗ ·A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds
Physica B Condensed Matter · 2024
İlknur Kars Durukan, Yasemin Oztekin Ciftci, Hatice Tekin
Read original paper ↗ ·DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors
East European Journal of Physics · 2024
Bendehiba Sid Ahmed, Besbes Anissa, Djelti Radouan, Najwa Al Bouzieh, İlknur Kars Durukan, Noureddine Amrane
Read original paper ↗ ·Electro-optic and transport properties with stability parameters of cubic KMgX (X = P, As, Sb, and Bi) half-Heusler materials: Appropriate for green energy applications
Modern Physics Letters B · 2024
Ghanshyam Lal Menaria, Upasana Rani, Peeyush Kumar Kamlesh, Rashmi Singh, Monika Rani, Nihal Singh, Dinesh C. Sharma, Ajay Singh Verma
Read original paper ↗ ·Computational investigation of the fundamental physical properties of lead-free halide double perovskite Rb2NaCoX6 (X = Cl, Br, and I) materials: Potential prospects for sustainable energy
Modern Physics Letters B · 2024
Sunita Kumari, Upasana Rani, Monika Rani, Rashmi Singh, Peeyush Kumar Kamlesh, Sarita Kumari, Tanuj Kumar, Ajay Singh Verma
Read original paper ↗ ·An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications
Research Square · 2024
Muhammad Mazhar, Atia Atiq, Qura Tul Ain, Farah Andleeb, Iqra Imran, Aqsa Manzoor, Muhammad Nasir Rasul
Read original paper ↗ ·Physical properties and power conversion efficiency of SrZrX3 (X=S and Se) chalcogenide perovskite solar cell
Modern Physics Letters B · 2024
Naincy Pandit, Rashmi Singh, A. Naveen Kumar, Tarun Kumar Joshi, Akash Kumar Shukla, Upasana Rani, Peeyush Kumar Kamlesh, Tanuj Kumar, Priyanka Priyanka, Ajay Singh Verma
Read original paper ↗ ·Tailoring the optoelectronic properties of MoS2 for broadband photodetection: Showcasing an Ab-into study involving the quasi-particle correction within the Green’s function-based approximation
Computational Condensed Matter · 2024
Shehu Aminu Yamusa, A. Shaari, Norah A. M. Alsaif, Najeh Rekik, Abdullah Alshehab, Razif Razali, Ibrahim Isah
Read original paper ↗ ·First principles study of structural, electronic, optical and thermoelectric properties of Ag3XY2 (X = Cu, Cd, Zn: Y Se, Te)
Solid State Sciences · 2024
Fahad Ali Khan, M. Usman Saeed, M. Usman Saeed, Uzair Ali Khan, Hosam O. Elansary, Ahmed Zakaria Dewidar, Aziz-Ur-Rahim Bacha, Yasir Saeed
Read original paper ↗ ·A comprehensive computational investigation on the physical properties of the chalcogenide ternary Y2ZnX4 (Y = In, Ga; X = S, Se) compounds
Computational Condensed Matter · 2024
Y. Asadi, Shahram Yalameha, Zahra Nourbakhsh
Read original paper ↗ ·Comprehensive theoretical investigation of NaAlX (X=C, Si and Ge) half-Heusler compounds: Unveiling the multifaceted properties for advanced applications
International Journal of Modern Physics B · 2024
Ghanshyam Lal Menaria, Upasana Rani, Peeyush Kumar Kamlesh, Monika Rani, Nihal Singh, Dinesh C. Sharma, Ajay Singh Verma
Read original paper ↗ ·Pressure effect on the structural, electronic, elastic, thermodynamic and optical properties of LiZnZ (Z = N, P, and As) Li-based half-Heusler
Phase Transitions · 2024
Y. Toual, S. Mouchou, Abdelouahid Azouaoui, Ahmed Hourmatallah, Khalid Bouslykhane, Najib Benzakour
Read original paper ↗ ·Exploring the multifaceted properties: structural, electronic, magnetic, mechanical, thermodynamic, transport, and optical characteristics of rhodium-based half-Heusler alloys
Journal of Materials Science · 2024
Bharti Gurunani, Dinesh C. Gupta
Read original paper ↗ ·Enhanced optoelectronic and thermoelectric properties of half Heusler compounds KXSb (X = Be, Mg, Ca and Sr): A first principle study
Journal of Physics and Chemistry of Solids · 2024
Prakash Chand, Dinesh Kumar, Lalit Mohan
Read original paper ↗ ·Unveiling half-metallic, thermoelectric and optoelectronic behavior of the new Heusler alloy RbCrZ (Z = Si, Ge): a DFT perspective
Physica Scripta · 2024
Bharti Gurunani, Dinesh C. Gupta
Read original paper ↗ ·Exploring the Physical Properties of LiBeX (X = Sb, Bi) Compounds via Ab Initio Approach
physica status solidi (b) · 2024
Muhammad Mazhar, Farah Andleeb, Iqra Imran, Alina Manzoor, Saima Altaf, Muhammad Rafiq, Muhammad Nasir Rasul
Read original paper ↗ ·Deciphering dimensional transition effects in Bi2Se3 and Bi2Te3 topological insulators
Materials Science in Semiconductor Processing · 2024
Houssam Eddine Hailouf, Kingsley Onyebuchi Obodo, Hafid Aourag, U. Rani, Peeyush Kumar Kamlesh, Khalid Reggab, M.L. Verma, Souraya Goumri‐Said
Read original paper ↗ ·Theoretical Insight on the Structural, Electronic, Elastic, Optical and Vibrational Properties of Ligasi Half-Heusler Crystal for Ground State and Under Pressure
Silicon · 2024
Sinem Erden Gülebağlan, Emel Kılıt Dogan
Read original paper ↗ ·Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX3 (X = S, Se)
Journal of Computational Electronics · 2024
Naincy Pandit, Rashmi Singh, Tarun Kumar Joshi, Akash Kumar Shukla, Peeyush Kumar Kamlesh, Anusha Dubey, Tanuj Kumar, M.S. Chauhan, Ajay Singh Verma
Read original paper ↗ ·Insights into structural stability and thermal energy conversion into electrical properties of Mg3X2 (X = P, As, and Sb) compounds: A first-principles study
Modern Physics Letters B · 2024
Mangal Chand Rolania, Peeyush Kumar Kamlesh, Pawan Kumar, G. Sharma, Ajay Singh Verma
Read original paper ↗ ·Bridging current and future innovations to unlock the potential of multifunctional materials for sustainable energy applications
Materials Advances · 2025
Aparna Ashok, Jitendra Pal Singh, Anuj Kumar, Neeru Bhagat
Read original paper ↗ ·First‐Principles Calculations to Investigate Structural, Electronic, Mechanical, Optical, and Magnetic Properties of RhNbSb Half‐Heusler Compound
Advances in Condensed Matter Physics · 2025
Adem Beriso Bejo, Megersa Wodajo Shura, Kumneger Tadele, Fekadu Tolessa Maremi, Mesfin Asfaw Afrassa, Kunsa Haho Habura
Read original paper ↗ ·Ab initio investigation of structural, electrical, optical, and thermoelectric properties of the half-Heusler alloy MnTiAs
Materials chemistry and physics. · 2025
Tasso Yattung, Pratap Kumar Swain, SUSANTA KUMAR MOHANTA
Read original paper ↗ ·The effect of phonon-phonon interaction in Ta based Heusler alloys for accurate phonon transport properties
Journal of the Taiwan Institute of Chemical Engineers · 2025
Shobana Priyanka D, Srinivasan Manickam, Kenshu Fujiwara
Read original paper ↗ ·DFT investigation of geometrical, vibrational, elastic, electronic, optical, and thermoelectric properties of aluminum pnictogens compounds
Journal of Molecular Graphics and Modelling · 2025
Pankaj Kumar, Debesh Ranjan Roy
Read original paper ↗ ·First-principle investigation of optoelectronic and thermoelectric properties in XYGe (X = Li, K) half-Heusler compounds at different exchange correlation functional
Materials Science and Engineering B · 2025
Dinesh Kumar, Prakash Chand, Lalit Mohan
Read original paper ↗ ·Computational investigation of CaZnGe and CaZnSn half-heusler compounds: Potential candidates for thermoelectric devices
Next Materials · 2025
Saumya Srivastava, Upasana Rani, Monika Rani, Y. Toual, Anusha Dubey, Naincy Pandit, Ajay Singh Verma, Sapna Nehra, Peeyush Kumar Kamlesh
Read original paper ↗ ·Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X 2 FeNiSn 2 ( X = Ta , Nb , V )
Physical review. B./Physical review. B · 2025
Enes İbrahim Düden, Tuğbey Kocabaş, Tanju Gürel, Servet Turan, Cem Sevik
Read original paper ↗ ·Theoretical Insights into the Stability, Electronic, Optical, and Thermoelectric Properties of Inorganic Lead-Free $$\text{AZnX}_{3}$$ (A = K, Rb; X = Cl, Br) Halides Perovskites for Solar Cell Applications
Journal of Inorganic and Organometallic Polymers and Materials · 2025
Marouane Archi, J. Islah, EL Mokhtar Darkaoui, Abderrahman Abbassi, S. Taj, Omar Bajjou, Hamid Ez-zahraouy A, Khalid Rahmani, B. Manaut, B. Elhadadi
Read original paper ↗ ·Additively manufactured TiNiSn-based half-Heusler compounds enabled by in situ crack healing
Journal of Alloys and Compounds · 2025
Seoung-Ho Lim, Dae-Kyeom Kim, Bin Lee, Chanwon Jung, Pyuck‐Pa Choi
Read original paper ↗ ·Revealing novel SrO monolayer: A high-performance thermoelectric and optoelectronic material for sustainable energy conversion
Next Materials · 2025
Kamal Kumar, Aparna Dixit, Abhishek Kumar Mishra, Ramesh Sharma
Read original paper ↗ ·Computational investigation of X3BiN (X = Mg, Ca, Sr) anti-perovskites: Highly efficient thermo-electric materials in focus
Computational Condensed Matter · 2025
Yuvraj, Deo Prakash, Keshav Deo Verma, Naincy Pandit, Tanuj Kumar, Ajay Singh Verma
Read original paper ↗ ·Rh 2 XAl Heusler Alloys: First-Principles Insights into Exceptional Mechanical and Optical Behaviors
NANO · 2025
Peichen Hao, Yuncheng Li, Jian Wang
Read original paper ↗ ·