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RESEARCH PAPER · Journal of Electronic Materials · 2020

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

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

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Electronic, Elastic, Vibrational and Thermodynamic Properties of HfIrX (X = As, Sb and Bi) Compounds: Insights from DFT-Based Computer SimulationOriginalFirst-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)121Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations80A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional25A DFT study on the structural, elastic and phonons properties of YP1−xSbx alloys9A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals34First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies106Ab initio calculations of Electronic, Magneto-Optical, and Transport Properties of the Ga1-2xSmxEuxN alloy (x = 0.0625) by GGA, GGA + U, and TB-mBj approximations5First-Principle Investigations of (Ti1 – xVx)2FeGa Аlloys. A Study on Structural, Мagnetic, Еlectronic, and Еlastic Рroperties6Dft Investigation of Half-Metallic Ferromagnetic Mgho2x4 (X = S, Se) Spinels for Spintronic Applications2First-principles study of structural, dynamical, elastic, electronic, optical, and thermodynamic properties of Na2ZnSnS4 compound4Structural, elastic, electronic, optic and thermodynamic properties of Li2BaSnX4 (X= S and Se) alloys: A first-principle study3Temperature‐dependent elastic and thermodynamic properties of ZrC, HfC, and their solid solutions (Zr 0.5 Hf 0.5 )C24Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations17DFT investigation of half-metallic ferromagnetic rare earth based spinels MgHo2Z4 (Z = S, Se)29Investigation of cubic K2NaXBr6(X=Sc, Y) double perovskites for optical and thermoelectric devices60Theoretical study of rare earth in the spinels chalcogenide MgCe2Z4 (Z = S, Se) for spintronic and thermo-electric applications17Examination of The Ni2ZnAl Alloy by First Principles Method0Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials136İlk Prensipler Yöntemi ile Ni2TiAl Bileşiğinin Elastik ve Termodinamik Özelliklerinin İncelenmesi0Highly efficient and stable Ra2LaNbO6 double perovskite for energy conversion device applications49First-principles calculations to investigate structural, mechanical, electronic, optical, and thermoelectric properties of novel cubic double Perovskites X2AgBiBr6 (X=Li, Na, K, Rb, Cs) for optoelectronic devices47Kübik HfZnO3 Bileşiğinin Yapısal, Mekanik ve Termodinamik Özelliklerinin ab Initio Yöntemi ile İncelenmesi2A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies73Exploring the physical properties of quaternary fluoro-elpasolites A2 NaInF6 (A = Cs,Rb)compounds for prospective technological applications6Effect of Hydrostatic Pressure on the Thermoelectric Properties of a p-type HfIrBi Compound0Investigating the physical properties of lead-free halide double perovskites Cs2AgXBr6 (X = P, As, Sb) for photovoltaic and thermoelectric devices using the density functional theory25An ab-initio study on the physical properties of double perovskite Cs2AgXBr6 (X=S, Te, Se)17A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds24First principles insights into Cs2XAgCl6 (X= Sc, Y) compounds for energy harvesting applications15An in-depth look at the structural, electronic, optical, and thermal properties of the cubic Be x Mg y Zn1−x−y O quaternary alloys4Electronic structure and magnetic properties of Si doped AlFe2Ge full-Heusler5DFT study of rare-earth ferromagnetic spinels HgNd2Z4 (Z = S, Se) for spintronics applications10Exploring the multifaceted properties: structural, electronic, magnetic, mechanical, thermodynamic, transport, and optical characteristics of rhodium-based half-Heusler alloys34Investigating structural, optoelectronic, and mechanical properties of novel Tungsten-based oxides double-perovskites compounds Sr2XWO6 (X= Mn, Fe): A DFT approach38Unveiling half-metallic, thermoelectric and optoelectronic behavior of the new Heusler alloy RbCrZ (Z = Si, Ge): a DFT perspective6Unraveling the complexities of A2NaMoCl6 (A=Cs, Rb) halide double perovskites through theoretical methods32Pnictogen-based zintl Compounds: Unlocking the electronic, optical, and thermoelectric potential of Mg2ZnX2 (X = P, as, sb)6Cesium-based perovskite hydrides: A theoretical insight into hydrogen storage and optoelectronic characteristics34Comparative DFT Study of K2AgSbBr6 and K2NaScBr6: Exploring the Role of B′B″ Cation Substitution on Material Properties21First‐principles and Monte Carlo study of the phonon, magnetic, elastic, thermoelectric and electronic properties of CsGdO 32Enhanced thermoelectric performance of half-Heusler compound HfIrAs via pressure-induced strain1DFT Investigation of Physical Properties of the Double Perovskites Cs2CaMCl6 (M = Ge or Pb)2Ab-initio investigation of optical, structural and electronic properties of the cubic perovskite CsCdX3 (X= Cl, Br, I) for potential applications1Extensive DFT analysis of Rb2XTlCl6 (X = Al, K) double perovskites: Exploring potential for thermoelectric and optoelectronic applications4Tailoring spin-polarized properties of HfFeX (X = Sn, Ge) half-Heusler alloys for spintronic and optoelectronic applications via DFT0First-principles study of the structural, electronic and thermoelectric properties of Ga2Te5 compound1A DFT study of physical properties of double perovskites Cs2XSnCl6 (X = Ca or Mg)0The 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 Study0A theoretical insight into hydrogen storage and thermoelectric properties of double perovskite hydrides Rb2CuYH6 and Cs2CuYH60

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

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  4. A DFT study on the structural, elastic and phonons properties of YP1−xSbx alloys

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  5. A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals

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  6. First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies

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  7. Ab initio calculations of Electronic, Magneto-Optical, and Transport Properties of the Ga1-2xSmxEuxN alloy (x = 0.0625) by GGA, GGA + U, and TB-mBj approximations

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  8. First-Principle Investigations of (Ti1 – xVx)2FeGa Аlloys. A Study on Structural, Мagnetic, Еlectronic, and Еlastic Рroperties

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  9. Dft Investigation of Half-Metallic Ferromagnetic Mgho2x4 (X = S, Se) Spinels for Spintronic Applications

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  10. First-principles study of structural, dynamical, elastic, electronic, optical, and thermodynamic properties of Na2ZnSnS4 compound

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  11. Structural, elastic, electronic, optic and thermodynamic properties of Li2BaSnX4 (X= S and Se) alloys: A first-principle study

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  13. Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Topological Semi-Metal HfIrAs from First-Principles Calculations

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  14. DFT investigation of half-metallic ferromagnetic rare earth based spinels MgHo2Z4 (Z = S, Se)

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  15. Investigation of cubic K2NaXBr6(X=Sc, Y) double perovskites for optical and thermoelectric devices

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  16. Theoretical study of rare earth in the spinels chalcogenide MgCe2Z4 (Z = S, Se) for spintronic and thermo-electric applications

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  17. Examination of The Ni2ZnAl Alloy by First Principles Method

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  18. Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials

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  19. İlk Prensipler Yöntemi ile Ni2TiAl Bileşiğinin Elastik ve Termodinamik Özelliklerinin İncelenmesi

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  20. Highly efficient and stable Ra2LaNbO6 double perovskite for energy conversion device applications

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  22. Kübik HfZnO3 Bileşiğinin Yapısal, Mekanik ve Termodinamik Özelliklerinin ab Initio Yöntemi ile İncelenmesi

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  25. Effect of Hydrostatic Pressure on the Thermoelectric Properties of a p-type HfIrBi Compound

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