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RESEARCH PAPER · Journal of Superconductivity and Novel Magnetism · 2022

First Principles Study of New d0 Half-Metallic Ferromagnetism in CsBaC Ternary Half-Heusler Alloy

Debidatta Behera, Jisha Annie Abraham, Ramesh Sharma, Sanat Kumar Mukherjee, Ekta Jain

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First Principles Study of New d0 Half-Metallic Ferromagnetism in CsBaC Ternary Half-Heusler AlloyOriginalComprehensive analysis of novel cubic HgCrO 3 perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications23A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications74Insight on structural, electronic and thermoelectric properties of perovskite AgBaCl3 by an Ab-initio for solar cell and renewable energy20First-Principles Studies on the Physical Properties of the Half Heusler RbNbCd and RbNbZn Compounds: A Promising Material for Thermoelectric Applications32Electronic Properties, Linear and Nonlinear Performance of KAgCh (Ch = S, Se) Compounds: A First-Principles Study29Vibrational, mechanical, electronic and thermodynamic properties of rhenium-based perovskites XReO3(X = Li, Be) by an ab-initio computation30Structural, electronic, optical, and thermoelectric studies on Zintl SrCd2Pn2 (Pn=P/As) compounds for solar cell applications: A First Principle Approach39Computational determination of structural, electronic, magnetic and elastic properties of CsXB (X = Mg and Sr) do half-Heusler alloys as potential spintronic materials17First Principle Study on Structural, Thermoelectric, and Magnetic Properties of Cubic CdCrO3 Perovskites: A Comprehensive Analysis14Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study44Effect of uniaxial strain on the electronic and magnetic properties of N 2 SrRb: a DFT study4Tunable opto-electronic and thermoelectric response of alkali based half-Heusler semiconductors AMgN (A = Rb, Cs) for sustainable energy: A computational approach51First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds9Control of spin on structural stability, mechanical, magneto-optoelectronic and thermodynamic properties of RbTaX (X =P and As) materials: Emerging candidates for opto-spintronics and spin filter applications11Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis7Ab-initio investigation of structural, electronic, thermoelectric and optical properties of Full-Heusler X2MnB (X = Ti, Zr) for energy harvesting applications8Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties0Insight into Structural, Electronic, Elastic and Optical Properties of Thallium Based Perovskite TlXBr3 (X = Ti, Zr) via DFT Study for Reflective Coating7Compressive Evaluation of Structural, Electronic, Elastic, and Magnetic Features of Ni2XAl (X = V, Fe) Heusler Alloys: A DFT Insight3Advanced Computational Insights Into Cs₂ NaScX ₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics9First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys7First-Principles Study on the Electronic Structure and Optical Properties of BiOIO3 Doped with As, Se, and Te0From phase transitions to photonics performance: First-principles exploration of InXAl1−XP (x = 0.0 0.25, 0.5, 0.75 and 1) ternary alloys for next-generation optoelectronics3Investigation of electronic, optical, thermoelectric, and thermodynamic properties of stable Zintl phase XZn2N2 (X = Ca, Sr, Ba) for energy harvesting5KCrAs half-metallic properties of alkali-metal-based compound: A first-principles study1Structural and optoelectronic investigations of AGeO3 (A=Mg,Cd) perovskites: A first-principles study5Exploring the stability and electronic properties of half-heusler casisr and casiba for optoelectronic applications1DFT Calculation of Physical Properties for Performance Comparison of Electrothermal Actuators Made of Polysilicon and FeAsNb Alloy2Tailoring the Physical Properties of Vacancy‐Ordered A 2 MnCl 6 (A = Rb, Cs) Double Perovskites through Alkali‐Ion Substitution: A First‐Principles Investigation0Density Functional Theory Analysis on the Multifunctional Attributes of Narrow Bandgap Half-Heusler alloys NiHfZ (Z = Si and Ge) via TB-mBJ Approach0Enhanced spin thermoelectric response in half-metallic CoTiTe: Material for spintronic and spin-caloritronic applications2

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  1. Comprehensive analysis of novel cubic HgCrO 3 perovskite: a first principles, structural, thermodynamic, and magnetic properties study for spintronic applications

    RSC Advances · 2023-01-01

    Junaid Khan, Murefah mana Al‐Anazy, El Sayed Yousef, Datta D, Ramesh Sharma, A. J. A. Moayad

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  2. A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications

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  3. Insight on structural, electronic and thermoelectric properties of perovskite AgBaCl3 by an Ab-initio for solar cell and renewable energy

    Materials Today Proceedings · 2023-03-01

    Arti Saxena, Aparna Dixit, Debidatta Behera, Jisha Annie Abraham, Ramesh Sharma, Sanat Kumar Mukherjee

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  4. First-Principles Studies on the Physical Properties of the Half Heusler RbNbCd and RbNbZn Compounds: A Promising Material for Thermoelectric Applications

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    Debidatta Behera, Ahmed Azzouz‐Rached, Abdessalem Bouhenna, Mostafa Mohamed Salah, Ahmed Shaker, Sanat Kumar Mukherjee

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  5. Electronic Properties, Linear and Nonlinear Performance of KAgCh (Ch = S, Se) Compounds: A First-Principles Study

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    Taieb Seddik, Debidatta Behera, Mohammed Batouche, W. Ouerghui, Houda Ben Abdallah, Ram Krishna Sarkar, Mostafa Mohamed Salah, Ahmed Shaker, Sanat Kumar Mukherjee

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  6. Vibrational, mechanical, electronic and thermodynamic properties of rhenium-based perovskites XReO3(X = Li, Be) by an ab-initio computation

    Materials Science and Engineering B · 2023-05-10

    Aparna Dixit, Debidatta Behera, Santosh Kumar Tripathi, Anshuman Srivastava, Ramesh Sharma, R. Khenata, Hind Mohammed Albalawi, Zakaria M M Mahmoud, Sanat Kumar Mukherjee

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  7. Structural, electronic, optical, and thermoelectric studies on Zintl SrCd2Pn2 (Pn=P/As) compounds for solar cell applications: A First Principle Approach

    Journal of Solid State Chemistry · 2023-07-01

    Mumtaz Manzoor, Debidatta Behera, Ramesh Sharma, Muhammad Waqas Iqbal, Sanat Kumar Mukherjee, R. Khenata, Saad Bin-Omran, Thamraa M. Alshahrani, Elhussaien Elshiekh, Tarik Ouahrani

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  8. Computational determination of structural, electronic, magnetic and elastic properties of CsXB (X = Mg and Sr) do half-Heusler alloys as potential spintronic materials

    Indian Journal of Physics · 2023-07-26

    Muryam Iftikhar, Ghulam Murtaza, Hafiz Hamid Raza, Nawaz Muhammad, Shahid Mahmood Ramay, Ghulam Farid

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  9. First Principle Study on Structural, Thermoelectric, and Magnetic Properties of Cubic CdCrO3 Perovskites: A Comprehensive Analysis

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  10. Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study

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    Tesfaye Abebe Geleta, Debidatta Behera, Ramesh Sharma, Murefah mana Al‐Anazy, El Sayed Yousef, Vipul Srivastava, A. J. A. Moayad

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  11. Effect of uniaxial strain on the electronic and magnetic properties of N 2 SrRb: a DFT study

    Physics and Chemistry of Liquids · 2024-03-06

    M. I. Babalola, Omamoke O. E. Enaroseha, Chioma Adaku Ejelonu, Eddy Enorense Aigbekaen, Ikechukwu Otete, Sylvester Andrew Ekong, O. P. OSUHOR, Stanley O. Ebuwa, B. E. Iyorzor

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  12. Tunable opto-electronic and thermoelectric response of alkali based half-Heusler semiconductors AMgN (A = Rb, Cs) for sustainable energy: A computational approach

    Materials Science and Engineering B · 2024-03-25

    Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor, Bandar Ali Al‐Asbahi, Ramesh Sharma

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  13. First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

    International Journal of Quantum Chemistry · 2024-04-04

    Perpetua Wanjiru Muchiri, Mohamed Agouri, Sahar Abdeen Mohamed, Abderrahman Abbassi, S. Taj, B. Manaut, Ashim Dutta, Junaid Khan, T. Mundad, Youssef Bakkour, Murefah mana Al‐Anazy

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  14. Control of spin on structural stability, mechanical, magneto-optoelectronic and thermodynamic properties of RbTaX (X =P and As) materials: Emerging candidates for opto-spintronics and spin filter applications

    Solid State Communications · 2024-07-20

    Haris Arquam, Jisha Annie Abraham, Anshuman Srivastava, K. L. Meena, Ramesh Sharma, Sabah Ansar, Vipul Srivastava

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  15. Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis

    International Journal of Quantum Chemistry · 2024-09-23

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  16. Ab-initio investigation of structural, electronic, thermoelectric and optical properties of Full-Heusler X2MnB (X = Ti, Zr) for energy harvesting applications

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  17. Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties

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  18. Insight into Structural, Electronic, Elastic and Optical Properties of Thallium Based Perovskite TlXBr3 (X = Ti, Zr) via DFT Study for Reflective Coating

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  19. Compressive Evaluation of Structural, Electronic, Elastic, and Magnetic Features of Ni2XAl (X = V, Fe) Heusler Alloys: A DFT Insight

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  20. Advanced Computational Insights Into Cs₂ NaScX ₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics

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  22. First-Principles Study on the Electronic Structure and Optical Properties of BiOIO3 Doped with As, Se, and Te

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  24. Investigation of electronic, optical, thermoelectric, and thermodynamic properties of stable Zintl phase XZn2N2 (X = Ca, Sr, Ba) for energy harvesting

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  27. Exploring the stability and electronic properties of half-heusler casisr and casiba for optoelectronic applications

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