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RESEARCH PAPER · Journal of Electronic Materials · 2017

Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

S. Chibani, Omar Arbouche, Mostefa Zemouli, Kadda Amara, Yassine Benallou, Yahia Azzaz, B. Belgoumène, A. Bentayeb, M. Ameri

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Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)OriginalElectronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study81First-principles investigation of structural, mechanical, electronic, and thermoelectric properties of Half-Heusler compounds RuVX (X=As, P, and Sb)55First-Principles Investigation of Half-Metallic Ferromagnetism of a New 1:1:1:1 Type Quaternary Heusler Compound YRhTiSi6A promising thermoelectric response of fully compensated ferrimagnetic spin gapless semiconducting Heusler alloy Zr2MnAl at high temperature: DFT study24Exploring mechanical, electronic, vibrational, and thermoelectric properties of CaGa2P2, CaGa2As2, and SrGa2As28Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation50Structural, elastic, electronic and thermoelectric properties of AlxGa1-xN (x = 0, 0.125, 0.375, 0.625, 0.875 and 1) semiconductors11Structural, elastic, electronic and transport properties of CoVX (X = Ge and Si) compounds: A DFT prediction9Ab Initio Study of the Magnetism and Half-Metallic Properties of d0 Quaternary Heusler Alloys BaNYO (Y = K, Rb, and Cs)20Prediction of the structural, electronic, and piezoelectric properties of narrow-bandgap compounds FeVX (X = P, As, Sb)11Structural, Electronic, Magnetic, Elastic, Thermodynamic, and Thermoelectric Properties of the Half-Heusler RhFeX (with X = Ge, Sn) Compounds44Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations29First-principles investigation on the electronic, mechanical and lattice dynamical properties of novel AlNiX (X = As and Sb) half-Heusler alloys31Structural, electronic, magnetic and thermoelectric properties of full heusler alloys Co2YZ (Z = S, Ge, Se): A first principles calculation42First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds25A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional25Ab-initio investigation of structural, mechanical, thermodynamic, electronic, magnetic and thermoelectric properties of half-metallic d0 half-Heusler alloys LiXSi (X=Ca, Sr)9Strong half-metallic ferromagnetism and thermoelectric response in new half-Heusler RbCrX (X = Sb, As) alloys: first-principles calculations8Exchange-Correlation and Spin-Orbit Coupling Effects in 18-Electrons Transparent Conductors Half-Heusler: Ab-Initio Study1Investigation of the Structural, Electronic, Elastic, Thermodynamic, and Thermoelectric Properties of HfXPb (X = Ni, Pd, Pt): First-Principles Study5Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study14First-principles calculations to investigate third-order elastic constant, anharmonicity and temperature dependent second elastic constant of thermoelectric materials Cu3MSe4(M = V and Nb)3Theoretical investigation of half-Heusler compound XYZ (X=Li, Na, K; Y=Ba; Z=B) for spintronic and thermoelectric applications0Thermoelectric properties of M 2 AgAlBr 6 (M = K, Rb, Cs) double perovskites: A first principles study8A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds24DFT Studies on Electronic, Elastic, Thermoelectric and Optical Properties of New Half-Heusler XRhZ (X = V, Nb and Z = Si, Ge) Semiconductors19Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA5Iridium's influence on the structural, electronic and mechanical characteristics of ZrCo1-xIrxSb half-heusler alloys6Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study1Theoretical insights into off-stoichiometric Zr ( x ) Ti ( 1 − x ) IrSb half-Heusler alloys: a first principle calculations3An ab initio study on semiconducting half Heusler alloys TiAgZ (Z=Al, Ga, In) for thermoelectric and optoelectronic applications28First principle calculations on structural, mechanical, electronic, magnetic and thermoelectric properties of ZrMnZ half Heusler alloys for spin polarized and Seebeck generator applications4The Electron Thermal Conductivity of Pu and Zr Substituted γ-U0Investigation of Half-Metallic, Magnetic, and Thermodynamic Properties of Quaternary Half-Heusler NiCoFeX(X=S,As and Ge) using First-Principle Calculations0Optimizing the Thermoelectric Performance of TiCoSb Half-Heusler Alloy through Isovalent Ir-d Orbital Engineering0

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  1. Electronic, Magnetic, Half-Metallic, and Mechanical Properties of a New Equiatomic Quaternary Heusler Compound YRhTiGe: A First-Principles Study

    Materials · 2018-05-15

    Yilin Han, Yang Wu, Tingzhou Li, R. Khenata, Tie jun Yang, Xiaotian Wang

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  2. First-principles investigation of structural, mechanical, electronic, and thermoelectric properties of Half-Heusler compounds RuVX (X=As, P, and Sb)

    Computational Condensed Matter · 2018-06-06

    S. Chibani, Omar Arbouche, Mostefa Zemouli, Yassine Benallou, Kadda Amara, Nadir Chami, M. Ameri, Mohammed Elkeurti

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  3. First-Principles Investigation of Half-Metallic Ferromagnetism of a New 1:1:1:1 Type Quaternary Heusler Compound YRhTiSi

    Journal of Superconductivity and Novel Magnetism · 2018-09-07

    Yilin Han, Xiaotian Wang

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  4. A promising thermoelectric response of fully compensated ferrimagnetic spin gapless semiconducting Heusler alloy Zr2MnAl at high temperature: DFT study

    Materials Research Express · 2019-04-08

    Pratik D. Patel, Satyam Shinde, Sanjay D. Gupta, Prafulla Kumar Jha

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  5. Exploring mechanical, electronic, vibrational, and thermoelectric properties of CaGa2P2, CaGa2As2, and SrGa2As2

    Solid State Sciences · 2019-07-27

    E. Deligöz, Havva Bogaz Ozisik, Hacı Özışık

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  6. Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer Simulation

    Journal of Electronic Materials · 2020-02-27

    Nihat Arıkan, Gökçen Dikici Yıldız, Yasin Göktürk Yıldız, A. İyigör

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  7. Structural, elastic, electronic and thermoelectric properties of AlxGa1-xN (x = 0, 0.125, 0.375, 0.625, 0.875 and 1) semiconductors

    Materials Science in Semiconductor Processing · 2020-03-06

    A. Kafi, F. Driss Khodja, F. Saadaoui, S. Chibani, A. Bentayeb, M. Driss Khodja

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  8. Structural, elastic, electronic and transport properties of CoVX (X = Ge and Si) compounds: A DFT prediction

    Computational Condensed Matter · 2020-04-29

    S. Chibani, Nadir Chami, Omar Arbouche, Kadda Amara, A. Kafi

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  9. Ab Initio Study of the Magnetism and Half-Metallic Properties of d0 Quaternary Heusler Alloys BaNYO (Y = K, Rb, and Cs)

    Journal of Experimental and Theoretical Physics Letters · 2020-06-01

    S. Benatmane, Samira Cherid

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  10. Prediction of the structural, electronic, and piezoelectric properties of narrow-bandgap compounds FeVX (X = P, As, Sb)

    Journal of Computational Electronics · 2020-06-30

    A. Harzellaoui, Omar Arbouche, Kadda Amara

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  11. Structural, Electronic, Magnetic, Elastic, Thermodynamic, and Thermoelectric Properties of the Half-Heusler RhFeX (with X = Ge, Sn) Compounds

    Journal of Superconductivity and Novel Magnetism · 2020-09-17

    Mohammed Abderrahim Bennani, Zoubir Aziz, Sabria Terkhi, El Hadj Elandaloussi, Bouabdellah Bouadjemi, D. Chenine, Mansour Benidris, O. Youb, Samir BENTATA

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  12. Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations

    International Journal of Thermophysics · 2020-10-27

    Z. A. A. R. Almaghbash, Omar Arbouche, Ameur Dahani, Abdelhamid Cherifi, M. Belabbas, Abdeldjelil Amara Zenati, Hanifi Mebarki, A. Hussain

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  13. First-principles investigation on the electronic, mechanical and lattice dynamical properties of novel AlNiX (X = As and Sb) half-Heusler alloys

    Materials Today Communications · 2020-11-20

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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  14. Structural, electronic, magnetic and thermoelectric properties of full heusler alloys Co2YZ (Z = S, Ge, Se): A first principles calculation

    Physica B Condensed Matter · 2020-11-25

    M. Shakil‎, Sunila Mushtaq, I. Zeba, S.S.A. Gillani, Muhammad Isa Khan, Hafsa Arshad, Muhammad Rafique

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  15. First-principles study of electronic structure and thermoelectric properties of p-type XIrSb(X = Ti, Zr and Hf) half-Heusler compounds

    Materials Science in Semiconductor Processing · 2021-03-07

    Muyiwa Kehinde Bamgbose

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  16. A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional

    Materials Today Communications · 2021-03-11

    Abdullah Candan, A.K. Kushwaha

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  17. Ab-initio investigation of structural, mechanical, thermodynamic, electronic, magnetic and thermoelectric properties of half-metallic d0 half-Heusler alloys LiXSi (X=Ca, Sr)

    Journal of Solid State Chemistry · 2021-09-27

    Adesh Rohan Mishra, Snehanshu Pal

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  18. Strong half-metallic ferromagnetism and thermoelectric response in new half-Heusler RbCrX (X = Sb, As) alloys: first-principles calculations

    Indian Journal of Physics · 2021-10-13

    Y. Bouldiab, Sabria Terkhi, Mohamed Cherif Terkhi, Fatima Bendahma, Zoubir Aziz, Rachida Bentata, O. Youb, Mohammed Amine Boudjeltia, Boucif Abbar

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  19. Exchange-Correlation and Spin-Orbit Coupling Effects in 18-Electrons Transparent Conductors Half-Heusler: Ab-Initio Study

    SSRN Electronic Journal · 2022-01-01

    Kamel Demmouche, Djallal Eddine Mellah

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  20. Investigation of the Structural, Electronic, Elastic, Thermodynamic, and Thermoelectric Properties of HfXPb (X = Ni, Pd, Pt): First-Principles Study

    Journal of Electronic Materials · 2022-03-02

    Azziz Zenati, Omar Arbouche, Fouzia Boukabrine, Hanifi Mebarki, Yahia Azzaz, Noureddine Moulay, M. Rabah

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  21. Exchange-correlation and spin-orbit coupling effects in 18-electrons transparent conductors half-Heusler: Ab-initio study

    Computational Condensed Matter · 2022-07-04

    Djallal Eddine Mellah, Kamel Demmouche

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  22. First-principles calculations to investigate third-order elastic constant, anharmonicity and temperature dependent second elastic constant of thermoelectric materials Cu3MSe4(M = V and Nb)

    Chemical Physics Letters · 2022-12-12

    Yuanyuan Li, Shuling Chen, Ying Zhou, Chuanbing Hong, Hanlu Zeng, Peng Cheng Dai, Yimeng Yang, Chaofang Deng, Dingfeng Yang

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  23. Theoretical investigation of half-Heusler compound XYZ (X=Li, Na, K; Y=Ba; Z=B) for spintronic and thermoelectric applications

    International Journal of Modern Physics B · 2023-09-07

    S. Monika, G. Suganya, G. Kalpana

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  24. Thermoelectric properties of M 2 AgAlBr 6 (M = K, Rb, Cs) double perovskites: A first principles study

    Solid State Communications · 2023-11-30

    G.B.G. de Souza, V. B. Nascimento, R. de Paiva, Andrew M. Rappe

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  25. A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds

    Physica B Condensed Matter · 2024-02-23

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  26. 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 · 2024-03-05

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  27. Strain effects on electronic and dynamical properties of half-Heusler semiconductors: insights from Meta-GGA

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  28. Iridium's influence on the structural, electronic and mechanical characteristics of ZrCo1-xIrxSb half-heusler alloys

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  29. Enhanced thermoelectric performance of Hf-doped ZrNiSn: a first principle study

    Journal of Molecular Modeling · 2024-08-13

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  30. Theoretical insights into off-stoichiometric Zr ( x ) Ti ( 1 − x ) IrSb half-Heusler alloys: a first principle calculations

    Journal of Physics Condensed Matter · 2024-10-21

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  31. An ab initio study on semiconducting half Heusler alloys TiAgZ (Z=Al, Ga, In) for thermoelectric and optoelectronic applications

    Materials Science in Semiconductor Processing · 2025-01-11

    S S Beenaben, Radha Sankararajan, Srinivasan Manickam, K. Klinton Brito

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  32. First principle calculations on structural, mechanical, electronic, magnetic and thermoelectric properties of ZrMnZ half Heusler alloys for spin polarized and Seebeck generator applications

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  33. The Electron Thermal Conductivity of Pu and Zr Substituted γ-U

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  34. Investigation of Half-Metallic, Magnetic, and Thermodynamic Properties of Quaternary Half-Heusler NiCoFeX(X=S,As and Ge) using First-Principle Calculations

    Nigerian Journal of Physics · 2025-11-08

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  35. Optimizing the Thermoelectric Performance of TiCoSb Half-Heusler Alloy through Isovalent Ir-d Orbital Engineering

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