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RESEARCH PAPER · Physica B Condensed Matter · 2020

Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

Gökhan Sürücü, M. Isik, Abdullah Candan, Xiaotian Wang, Hasan Huseyin Gullu

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Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compoundsOriginalStructural, elasto-mechanical and phonon-related properties of MnCrP: A DFT Study11Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure18Absence of phonon gap driven ultralow lattice thermal conductivity in half-Heusler LuNiBi22Advances in half-Heusler alloys for thermoelectric power generation274Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi2A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional25Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy43Experimental and theoretical investigation of the mechanical characteristics of sillenite compound: Bi12GeO209Ab initio investigation of strain effects on the physical properties of PdVTe alloy0Study of lattice dynamic, electronic and mechanical properties of Half-Heusler RuCrP alloy7Electronic, magnetic and elastic calculations on half-metallic Heusler Ti2RuTl compound3First-principles calculations to investigate Zr substitution enhanced thermoelectric performance of p-type ZrxHf1−xCoBi (x = 0,0.25,0.5,0.75,1) compounds17A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐Heusler82Equiatomic Quaternary Coxcral (X= V, Nb, and Ta) Heusler Compounds: Insights from Dft Calculations21Mapping between Density of States and Energy Band Gap for Bismuth-Based Semiconductors Via Machine Learning Prediction6Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices101Ab Initio Calculations of Structural, Electronic, Elastic, Optical, and Dynamical Properties of Half-Heusler LiSiB Compound5Structural, Thermal, and Electronic Investigation of ZrCo1-xNixBi (x=0, 0.25, 0.75, and 1) Half-Heusler Alloys3Density functional theory study on the magneto-electronic, mechanical, thermal, and transport properties of a novel Co2VGa0.5Al0.5 quaternary Heusler alloy11Structural properties, electronic band structure, magnetic and mechanical characteristic of XFeGe (X = Co, Cr, Ni) half Heusler compounds: Insights from DFT calculation15The Stability and Electronic and Thermal Transport Properties of New Tl‐Based MAX‐Phase Compound Ta2TlX (X: C or N)44d-Orbital-Driven Low Lattice Thermal Conductivity in TiRhBi: A Root for Potential Thermoelectric and Microelectronic Performance20First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications13Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an ab initio insight33First-principal investigations of the electronic, magnetic, and thermoelectric properties of CrTiRhAl quaternary Heusler alloy13Structural, mechanical, electronic, and thermoelectric properties of TiZrCo2Bi2, TiHfCo2Bi2, and ZrHfCo2Bi2 double half Heusler semiconductors18DFT assessment on stabilities, electronic and thermal transport properties of CoZrSb1−xBix half-Heusler alloys and their superlattices74Tailoring the intrinsic magneto-electronic, mechanical, thermo- physical and thermoelectric response of Cobalt-based Heusler material: an ab-initio insight0Investigation of structural, electronic, mechanical, optical and hydrogen storage properties of cobalt-based hydride-perovskites XCoH3 (X = In, Mn, Sr, Sn, Cd) for hydrogen storage application86Half-metallicity, magnetic and optical attributes of mechanically stable half-Heusler VSnX (X = Pt, Pd) alloys for spintronics: a DFT study44Ab initio study of mechanical and thermal properties of GeTe-based and PbSe-based high-entropy chalcogenides8Electronic, elastic, optic, thermal dynamic, and thermoelectric properties of the half-Heusler compounds ZrCoBi and TiCoBi8A comprehensive computational investigation of the physical properties of the novel quaternary Heusler alloys TiZrRhX (X = Al, Ga)23Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds19Structural, Electronic, and Magnetic Characteristics of Co1-xFexMnSb: Insight from DFT Computation3First-principles computation of hydrides-perovskites XZrH3 (X = Ba, Ca, and Sr): evaluation of structural, electronic, optical and mechanical properties for hydrogen storage4An Examination of the Vibrational, Mechanical, Thermoelectric Features and Stability of Novel Half‐Heusler XVIn (X = Pd, Pt) by Density Functional Theory Computation14A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds24A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb 2 TlInBr 6 for Renewable Energy Applications27The promising potential of half Heusler EuFeSb alloy for high-performance thermoelectric with improved half-metallicity and optical properties: a DFT study9Enhanced Thermoelectric Performance of Bi-Based Half-Heusler Compounds XYBi (X: Ti, Zr, Hf; Y: Co, Rh, Ir)19Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios21First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys7A Comprehensive Analysis of CoHfX (X = As, Bi) Half Heusler Alloys: Implications for High-Performance Thermoelectric and Photovoltaic Devices8Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)10Exploring the stability and electronic properties of half-heusler casisr and casiba for optoelectronic applications1First-Principles Insights into the Effect of Ta Substitution on Structural, Electronic, Thermodynamic, and Thermoelectric Properties of GaNiSb Half-Heusler Alloys1Tunable magnetism and strong UV absorption in CrTiX (X = Ga, In) half-Heusler compounds: Insights from first-principles calculations0First-principles study of structural, mechanical, electronic and magnetic properties of CoPtMnAl and FePtMnSi quaternary Heusler alloys for spintronic applications3The Impact of Spin–Orbit Coupling on the Structural, Mechanical, Electronic, and Optical Properties of MCoBi (M = Ti, Zr, Hf) Half-Heusler Compounds: A FP-LAPW Study0TiCoX (X=As, Sb, Bi): Influence of pnictogen substitution on thermodynamic stability and thermoelectric performance0Ab initio exploration of promising double half-Heusler Ti 2 Y 2 AlSb (Y=Pd, Pt) alloys: unveiling stability, electronic, mechanical and superior thermoelectric performance0

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  1. Structural, elasto-mechanical and phonon-related properties of MnCrP: A DFT Study

    International Journal of Modern Physics B · 2020-07-15

    Ahmad Afaq, Abu Bakar, Muhammad Shoaib, Rashid Ahmed, Anila Asif

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  2. Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure

    International Journal of Quantum Chemistry · 2020-08-25

    Ramesh Paudel, Gopi Chandra Kaphle, Mohammed Batouche, Jingchuan Zhu

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  3. Absence of phonon gap driven ultralow lattice thermal conductivity in half-Heusler LuNiBi

    Journal of Materials Chemistry C · 2021-01-01

    Xiao-Xia Yu, Jiawang Hong

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  4. Advances in half-Heusler alloys for thermoelectric power generation

    Materials Advances · 2021-01-01

    Robert J. Quinn, Jan‐Willem G. Bos

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  5. Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

    East European Journal of Physics · 2021-01-01

    Djelti Radouan, Besbes Anissa, Benaouda Bestanı

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  6. 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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  7. Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy

    Materials Chemistry and Physics · 2021-03-23

    Yuhit Gupta, Murari Mohan Sinha, Suram Singh Verma

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  8. Experimental and theoretical investigation of the mechanical characteristics of sillenite compound: Bi12GeO20

    Journal of Alloys and Compounds · 2021-06-04

    Gökhan Sürücü, M. Isik, A. Gençer, Nizami Mamed Gasanly

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  9. Ab initio investigation of strain effects on the physical properties of PdVTe alloy

    Canadian Journal of Physics · 2021-08-02

    D. Khodja, T. Djaafri, A. Djaafri, A. Bendjedid, Hamada Khelifa, Norredine Marbouh

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  10. Study of lattice dynamic, electronic and mechanical properties of Half-Heusler RuCrP alloy

    Materials Today Communications · 2021-09-20

    Dipangkar Kalita, Nihal Limbu, Mahesh Ram, Raju Kalita, Atul Saxena

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  11. Electronic, magnetic and elastic calculations on half-metallic Heusler Ti2RuTl compound

    The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics · 2021-11-15

    Yeliz Güleşci Kartal, Evren Görkem Özdemir, Ziya Merdan

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  12. First-principles calculations to investigate Zr substitution enhanced thermoelectric performance of p-type ZrxHf1−xCoBi (x = 0,0.25,0.5,0.75,1) compounds

    Physics Letters A · 2021-11-17

    Quanwei Jiang, Rundong Wan, Zhengfu Zhang, Ying Lei, Guocai Tian

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  13. A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half‐Heusler alloys and Ti2RuPtSb2 double half‐Heusler

    International Journal of Quantum Chemistry · 2021-12-30

    Youcef Rached, Messaoud Caid, Mostefa Merabet, S. Benalia, H. Rached, Lakhdar Djoudi, M. Mokhtari, Djamel Rached

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  14. Equiatomic Quaternary Coxcral (X= V, Nb, and Ta) Heusler Compounds: Insights from Dft Calculations

    Journal of Magnetism and Magnetic Materials · 2022-01-01

    Tugce Sevinc Dag, A. Gençer, Yasemin Oztekin Ciftci, Gökhan Sürücü

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  15. Mapping between Density of States and Energy Band Gap for Bismuth-Based Semiconductors Via Machine Learning Prediction

    Fuel · 2022-01-01

    Yang Ling, Zhengxin Chen, Site Li, Yunxiao Guan, Min Shi, Jun Yue Zhu, Zhihai Cheng, Jiang Wu, Chaojie Yin, Mengjie Bai

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  16. Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices

    Journal of Superconductivity and Novel Magnetism · 2022-01-29

    Youcef Rached, Messaoud Caid, H. Rached, Mostefa Merabet, S. Benalia, Samah Al‐Qaisi, Lakhdar Djoudi, Djamel Rached

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  17. Ab Initio Calculations of Structural, Electronic, Elastic, Optical, and Dynamical Properties of Half-Heusler LiSiB Compound

    Journal of Superconductivity and Novel Magnetism · 2022-05-21

    Gönül Bilgeç Akyüz, Emel Kılıt Dogan, Nazlı Boz Yurdaşan, Aylin Yıldız Tunalı, Sinem Erden Gülebağlan

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  18. Structural, Thermal, and Electronic Investigation of ZrCo1-xNixBi (x=0, 0.25, 0.75, and 1) Half-Heusler Alloys

    East European Journal of Physics · 2022-06-02

    Mahmoud Al Elaimi

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  19. Density functional theory study on the magneto-electronic, mechanical, thermal, and transport properties of a novel Co2VGa0.5Al0.5 quaternary Heusler alloy

    Emergent Materials · 2022-06-07

    Ali Bentouaf, Younes Naceur, H. Rached, M. Belhadj, Brahim Aïssa

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  20. Structural properties, electronic band structure, magnetic and mechanical characteristic of XFeGe (X = Co, Cr, Ni) half Heusler compounds: Insights from DFT calculation

    Inorganic Chemistry Communications · 2022-06-15

    Mohamed Lazizi, M. Harmel, M. Mokhtari, Fethallah Dahmane, R. Khenata, Nacer Badi, Abdelmadjid Bouhemadou, Taieb Seddik, Houari Khachai, S. Bin Omran

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  21. The Stability and Electronic and Thermal Transport Properties of New Tl‐Based MAX‐Phase Compound Ta2TlX (X: C or N)

    physica status solidi (b) · 2022-06-30

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  22. d-Orbital-Driven Low Lattice Thermal Conductivity in TiRhBi: A Root for Potential Thermoelectric and Microelectronic Performance

    ACS Applied Energy Materials · 2022-10-26

    Sonu Prasad Keshri, Swapan Kumar Pati

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  23. First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

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  24. Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an ab initio insight

    RSC Advances · 2023-01-01

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  25. First-principal investigations of the electronic, magnetic, and thermoelectric properties of CrTiRhAl quaternary Heusler alloy

    Journal of Magnetism and Magnetic Materials · 2023-01-20

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  26. Structural, mechanical, electronic, and thermoelectric properties of TiZrCo2Bi2, TiHfCo2Bi2, and ZrHfCo2Bi2 double half Heusler semiconductors

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  27. DFT assessment on stabilities, electronic and thermal transport properties of CoZrSb1−xBix half-Heusler alloys and their superlattices

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  28. Tailoring the intrinsic magneto-electronic, mechanical, thermo- physical and thermoelectric response of Cobalt-based Heusler material: an ab-initio insight

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  29. Investigation of structural, electronic, mechanical, optical and hydrogen storage properties of cobalt-based hydride-perovskites XCoH3 (X = In, Mn, Sr, Sn, Cd) for hydrogen storage application

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  30. Half-metallicity, magnetic and optical attributes of mechanically stable half-Heusler VSnX (X = Pt, Pd) alloys for spintronics: a DFT study

    The European Physical Journal Plus · 2023-08-10

    Faiza Firdous, Quratul Ain, Saif M. H. Qaid, Masood Yousaf, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Junaid Munir

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  31. Ab initio study of mechanical and thermal properties of GeTe-based and PbSe-based high-entropy chalcogenides

    Scientific Reports · 2023-09-27

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  32. Electronic, elastic, optic, thermal dynamic, and thermoelectric properties of the half-Heusler compounds ZrCoBi and TiCoBi

    The European Physical Journal Plus · 2023-11-01

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  33. A comprehensive computational investigation of the physical properties of the novel quaternary Heusler alloys TiZrRhX (X = Al, Ga)

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  34. Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds

    Materials Science in Semiconductor Processing · 2023-12-16

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  35. Structural, Electronic, and Magnetic Characteristics of Co1-xFexMnSb: Insight from DFT Computation

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  36. First-principles computation of hydrides-perovskites XZrH3 (X = Ba, Ca, and Sr): evaluation of structural, electronic, optical and mechanical properties for hydrogen storage

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  37. An Examination of the Vibrational, Mechanical, Thermoelectric Features and Stability of Novel Half‐Heusler XVIn (X = Pd, Pt) by Density Functional Theory Computation

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

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  39. A Theoretical Insight into the Physical Characteristics of Double Perovskite Rb 2 TlInBr 6 for Renewable Energy Applications

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  40. The promising potential of half Heusler EuFeSb alloy for high-performance thermoelectric with improved half-metallicity and optical properties: a DFT study

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  41. Enhanced Thermoelectric Performance of Bi-Based Half-Heusler Compounds XYBi (X: Ti, Zr, Hf; Y: Co, Rh, Ir)

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  42. Phase stability, electronic, mechanical, lattice distortion, and thermal properties of complex refractory-based high entropy alloys TiVCrZrNbMoHfTaW with varying elemental ratios

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  43. First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys

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  44. A Comprehensive Analysis of CoHfX (X = As, Bi) Half Heusler Alloys: Implications for High-Performance Thermoelectric and Photovoltaic Devices

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  45. Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)

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

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  47. First-Principles Insights into the Effect of Ta Substitution on Structural, Electronic, Thermodynamic, and Thermoelectric Properties of GaNiSb Half-Heusler Alloys

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  48. Tunable magnetism and strong UV absorption in CrTiX (X = Ga, In) half-Heusler compounds: Insights from first-principles calculations

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  49. First-principles study of structural, mechanical, electronic and magnetic properties of CoPtMnAl and FePtMnSi quaternary Heusler alloys for spintronic applications

    Physica Scripta · 2026-02-18

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  50. The Impact of Spin–Orbit Coupling on the Structural, Mechanical, Electronic, and Optical Properties of MCoBi (M = Ti, Zr, Hf) Half-Heusler Compounds: A FP-LAPW Study

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