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RESEARCH PAPER · Journal of Alloys and Compounds · 2018

A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study

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A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle studyOriginalTheoretical study of structural, electronic, phonon and thermoelectric properties of KScX (X=Sn and Pb) and KYX (X=Si and Ge) half-Heusler compounds with 8 valence electrons count71High thermoelectric power factors of p-type half-Heusler alloys YNiSb, LuNiSb, YPdSb, and LuPdSb56The first principle calculations of magnetic and thermoelectric properties of Ba2CeCoO6 with GGA and mBJ approximations26Insight into the structural, elastic, electronic, thermoelectric, thermodynamic and optical properties of MRhSb (M = Ti, Zr, Hf) half-Heuslers from ab initio calculations35Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation66Investigation of high figure of merit in semiconductor XHfGe (X = Ni and Pd) half-Heusler alloys: Ab-initio study23Reststrahlen Band Studies of RuCrX (X = Si, Ge, Sn) Half Heusler Alloys24Optical and thermoelectric response of RhTiSb half-Heusler54Electronic properties and low lattice thermal conductivity ( κ l ) of mono-layer (ML) MoS 2 : FP-LAPW incorporated with spin–orbit coupling (SOC)59Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds16Theoretical study of structural, electronic and lattice dynamical properties of novel AlNiP half-Heusler alloy17Structural, electronic and thermoelectric properties of topological semimetal lanthanum monopnicitide LaBi7Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor99Power Factors of p-type Half-Heusler Alloys ScNiBi, YNiBi, and LuNiBi by ab initio Calculations15TB-mBJ calculations of optical and thermoelectric properties of half-Heusler FeCrAs alloy29Analysis of structural and electronic properties of NiTiZ (Z = Si, Ge, Sn and Sb) under high-pressure using ab initio calculations9Thermoelectric and Half-Metallic Behavior of the Novel Heusler Alloy RbCrC: Ab initio DFT Study20Absence of phonon gap driven ultralow lattice thermal conductivity in half-Heusler LuNiBi22Advances in the applications of thermoelectric materials1Investigation of Elastic and Dynamical Properties of RhTiSb3Traditional thermoelectric materials and challenges3Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications38Thermodynamic, mechanical stabilities and thermoelectric behavior of the XVSi (X = Co, Rh) half-Heuslers3A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA + mBJ functional25Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: Structural stability from phonon dynamics, mechanical, and thermodynamic predictions45Enhanced figure of merit of TaIrGe Half-Heusler alloy for thermoelectric applications under the effect of isotropic strain18Ab-initio investigation of structural, mechanical, thermodynamic, electronic, magnetic and thermoelectric properties of half-metallic d0 half-Heusler alloys LiXSi (X=Ca, Sr)9Tunable indirect to direct band gap transition of Fe 2 TaX (X=Al and Ga) Heusler alloy under hydrostatic pressure effect11First principles study on electronic properties and mechanical stability of HfRhZ (Z = As and Sb) half Heusler alloys12Recent advances in designing thermoelectric materials169DFT studies on electronic, magnetic and thermoelectric properties of half Heusler alloys XCaB (X = Li, Na, K and Rb)31Machine learning for accelerated prediction of the Seebeck coefficient at arbitrary carrier concentration30Study of structural, electronic, elastic, optical and thermoelectric properties of half-Heusler compound RbScSn: A TB-mBJ DFT study20First-principles calculations on the electronic structure and thermoelectric properties of quaternary Heusler compounds: LiScPtSi and LiScPdGe22First principles calculations to investigate Li-based quaternary Heusler compounds LiHfCoX (X = Ge, Sn) for thermoelectric applications30Thermoelectric Performance of XXYIn (X = Fe, Ru; Y = Nb, V) Heusler Alloys: A DFT Study3Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers36DFT study of cobalt based quaternary full‐Heusler compound for spintronics and thermoelectric technologies14Exploring structural, electronic, phonon, mechanical, elastic, thermodynamic, and thermoelectric properties of the Li based quaternary Heusler LiTaCoAl by DFT: A multifunctional smart material8Experimental studies of Cr2NiAl half-metallic inverse Heusler compound for spintronic applications8First-principles calculations to investigate structural, electronic, magnetic, optical, mechanical and thermoelectric properties of rare-earth aluminate perovskite XAlO3 (X = Ce, Nd, Gd) compounds15DFT assessment on stabilities, electronic and thermal transport properties of CoZrSb1−xBix half-Heusler alloys and their superlattices74LiNbCoX (X = Al, Ga) quaternary Heusler compounds for high-temperature thermoelectric properties: a computational approach31Electronic structure, elastic and transport properties of new Palladium-based Half-Heusler materials for thermoelectric applications15First-principles investigations of structural, electronic, vibrational, and thermoelectric properties of half-Heusler VYGe(Y=Rh, Co, Ir)compounds12Optoelectronic and thermoelectronic properties of 3d, 4d, and 5d based semiconductor half-Heuslers (Ni/Pd/Pt)ScSb with narrow bandgap22Investigation of half-metallic properties of bulk compounds XCsK (X = N, P, and As) and AsCsK (001) surfaces0High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications6High-throughput deformation potential and electrical transport calculations42Exploring the electronic structure, mechanical behaviour, thermal and high-temperature thermoelectric response of CoZrSi and CoZrGe Heusler alloys42Effects of isotropic strain on the structure and transport properties of half-Heusler alloy BiBaK: a first-principles investigation24First principle studies on half-metallicity and pressure-induced half-metallic band gap in 3-d transition metal-based quaternary Heusler ScVCoZ (Z = Si, Ge, Sn, P, As, and Sb) alloys4A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds24First-principles calculations to investigate structural, electronic, magnetic, thermodynamic, and thermoelectric properties of RbSrZ (Z = Ge and Sn) d-d half-Heuslers for renewable energy applications10Investigation of the structural, mechanical, anisotropic, thermal conductivity, electronic, and phonon properties of RhTiZ(Z: As, sb) half heusler compounds under high pressure: A DFT study0Effect of Pressure on Thermoelectric Performance of Half Heusler Compounds3Doping dependent magnetic and thermoelectric response of perovskite BaGeO3 for spintronics and energy applications4Effect of strain on the stability, electronic structure and thermoelectric characteristics of (PdXSn, X = Zr, Hf) half-Heusler compounds: a first-principles study5Theoretical prediction of electronic and thermal transport properties of the double half-Heusler compounds X 2 FeNiSn 2 ( X = Ta , Nb , V )6Comparative Study of Optoelectronic and Thermoelectric Performance of Quaternary Heusler LiHfRhZ (Z = Si, Ge) Alloys for Energy Harvesting Applications0Boosting Low-Dose Ferrate(VI) Activation by Layered FeOCl for the Efficient Removal of Antibiotic-Resistant Bacteria and Antibiotic Resistance Genes via Enhancing Fe(IV)/Fe(V) Generation14Tailoring spin-polarized properties of HfFeX (X = Sn, Ge) half-Heusler alloys for spintronic and optoelectronic applications via DFT0A Search for Thermoelectric Material Suitable for Green Energy Applications in Iron-Based Quaternary Heusler Alloy1First-Principles Analysis of the Multifunctional Properties of FeNbX (X = P, As, Bi) Half-Heusler Compounds0

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  5. Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: A DFT-based computer simulation

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  6. Investigation of high figure of merit in semiconductor XHfGe (X = Ni and Pd) half-Heusler alloys: Ab-initio study

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  8. Optical and thermoelectric response of RhTiSb half-Heusler

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  14. Power Factors of p-type Half-Heusler Alloys ScNiBi, YNiBi, and LuNiBi by ab initio Calculations

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  19. Advances in the applications of thermoelectric materials

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