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Recent progress in phosphide materials for thermoelectric conversion

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Tackling dataset curation challenges towards reliable machine learning: a case study on thermoelectric materials

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Insulating Half‐Heusler TmPdSb with Unusual Band Order and Metallic Surface States

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Advanced materials for next-generation devices: insights into the structural, optical, and thermoelectric properties of Hf2Pd2AlBi and Hf2Pd2AlSb alloys

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Structural, elastic, and opto-electronic conduct of half Heusler Li(Ca, Mg, Zn)N alloys: Ab initio computation

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Ni atomic disorder in ZrNiSn revealed by scanning transmission electron microscopy

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Research of the impact of uniaxial tension on the thermoelectric properties of NbCoX (X=Ge, Sn, Pb) compounds

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Predicting of structural, elastic, vibration, and thermodynamic properties of XThSn (X = Pt and Ni) thermoelectric materials

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Crystal growth of “defective” half-Heusler Nb0.83CoSb

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Recent advances in silicon-based nanostructures for thermoelectric applications

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APL Materials, 2023, 11
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Enhanced thermoelectric properties of spark plasma sintered SiC with in-situ TiB2 network structures

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Electrodeposition of Bi2Te3 thin films for thermoelectric applications: effect of electrolyte pH

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A promising optoelectronic and thermoelectric response of full Heusler Na2TlX (X = Bi, Sb) alloys: a DFT approach

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Stress Engineering in Flexible Thermoelectrics

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Exploring composition space by Nb and Sn substitution, microstructure and Seebeck behaviour in Zr2FeNiSb2 double half-Heusler compound

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J Mater Sci, 2025, 60, 2449
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Role of sintering temperature on electronic and mechanical properties of thermoelectric material: A theoretical and experimental study of TiCoSb half-Heusler alloy

Ajay Kumar Verma, Kishor Kumar Johari, Kriti Tyagi, Durgesh Kumar Sharma, Pawan Kumar, Sudhir Kumar, Sivaiah Bathula, S.R. Dhakate and Bhasker Gahtori

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Thermoelectric Properties of Heusler X2CsBi Alloys (X = Li, Na, K, and Rb) as a Prospect for Use in Peltier Effect Based Cooling Devices

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The Role of Ti in the Improvement of Thermoelectric Performance in Nb0.6−xTixTa0.4FeSb

Panagiotis Mangelis, Michal Rybski, Mingming Guo, Panagiotis S. Ioannou, Savvas Hadjipanteli, Panagiotis Koutsogiannis, Ioannis Thanoglou, Andreas Delimitis, Laurent Chaput, Janusz Tobola and Theodora Kyratsi

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Theory of quasistatically screened electron-polar optical phonon scattering

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Novel TiPdC Half‐Heusler Alloys with High Thermoelectric Performance for High‐Grade Waste Heat Energy Harvesting

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Synthesis of Phase-Pure n-Type TiNiSn Half-Heusler Thermoelectric Material Using Reactive Hot Pressing

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Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe

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Thermoelectric properties of Heusler ferrimagnetic semiconductors CrVXAl (X = Ti, Zr or Hf): A theoretical investigation using r2SCAN functional

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Influence of transition-metal doping and co-doping on the electronic properties, magnetic ordering, and Curie temperature in FeVSb half-Heusler alloys

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Self-Propagating High-Temperature Synthesis of Cu–Mn–Al Alloys: Thermoelectric and Magnetic Properties

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A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

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Atomic site-targeted doping in Ti2FeNiSb2 double half-Heusler alloys: zT improvement via selective band engineering and point defect scattering

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Bismuth calcium cobaltite thermoelectrics: A study of precursor reactivity and its influence on the phase formation

K. Rubešová, V. Jakeš, O. Jankovský, M. Lojka and D. Sedmidubský

Journal of Physics and Chemistry of Solids, 2022, 164, 110631
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Probing the Structural Order of Half-Heusler Phases in Sb-Doped (Ti,Zr,Hf)NiSn Thermoelectrics

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Nanomaterials, 2025, 15, 1037
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Conventional Half-Heusler alloys advance state-of-the-art thermoelectric properties

Mousumi Mitra, Allen Benton, Md Sabbir Akhanda, Jie Qi, Mona Zebarjadi, David J. Singh and S. Joseph Poon

Materials Today Physics, 2022, 28, 100900
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Low Lattice Thermal Conductivity in a Wider Temperature Range for Biphasic-Quaternary (Ti,V)CoSb Half-Heusler Alloys

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Self-consistent phonon calculations and quartic anharmonic lattice thermal conductivity in 2D InS monolayer

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AIP Advances, 2024, 14
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Lone-pair electron-induced low lattice thermal conductivity and excellent thermoelectric performance of AuX (X = S, Se, Te) monolayers

Lei Liu, Xin Zhou, Hao Luo, Zhi-Guo Li, Hua-Zhong Guo and Hao Liang

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Theoretical Investigations of the Structural, Dynamical, Electronic, Magnetic, and Thermoelectric Properties of CoMRhSi (M = Cr, Mn) Quaternary Heusler Alloys

Abdullah Hzzazi, Hind Alqurashi, Eesha Andharia, Bothina Hamad and M. O. Manasreh

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Synergistic optimization of thermoelectric performance of TiCoSb-based alloys by tungsten atomic layer deposition interface effects

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Journal of Alloys and Compounds, 2025, 1021, 179763
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Anti-Wilson mechanism for adjusting bandgap and electronic transport property of a half-Heusler material LiCdP

Shuo Zhao, Mingfeng Zhu, Liwei Jiang and Yisong Zheng

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Physical properties of CsNbC for optoelectronic applications: A DFT insights

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Materials Today Communications, 2026, 50, 114185
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Temperature and composition insensitivity of thermoelectric properties of high-entropy half-heusler compounds

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Acta Materialia, 2024, 268, 119761
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Entropy stabilized Heusler alloys for thermoelectric applications

Nagendra Singh Chauhan and Qiang Zhang

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Enhanced Thermoelectric Performance in Ga-Doped In2O3 through Synergistic Optimization of Carrier Concentration and Lattice Thermal Conductivity

Dong Wang, Huijuan Wu, Xiangbin Chen, Ning Qi, Man Jiang and Zhiquan Chen

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Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study

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Comprehensive DFT study of CoCrTe and NiVTe half-Heuslers: Structure, magnetism, and optical response

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Electro-optic and transport properties with stability parameters of cubic KMgX (X = P, As, Sb, and Bi) half-Heusler materials: Appropriate for green energy applications

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Oxide Materials for Thermoelectric Conversion

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Comprehensive first-principles studies of structural, dynamical, elastic, electronic, thermoelectric, and thermodynamic properties of Half-Heusler TiGaAu compound

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Effect of Sb Doping on the Thermoelectric Properties of MNiSn (M=Ti, Zr, Hf) Half-Heusler Alloys Fabricated by a Rapid Solidification Process

Eunjin Park and Seong-Hoon Yi

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Unveiling a new generation of orthorhombic Zintl compounds K2XCdY2 (X = Ca, Ba; Y = Sb, Bi) for advanced thermoelectric and optical applications: a first-principles study

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Electronic and thermoelectric behaviour of XCaB (X = Li, Na, K) half-Heusler alloys under strain

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Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications

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A DFT study of the physical properties of novel vanadium-based half-Heusler alloys VYAl (Y = Ni,Pd, and Pt) pertinent to their optoelectronics application

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LLM-based AI agents for automated extraction of material properties and structural features

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One Cation Makes a Difference: Structure–Thermoelectric Interplay in Pseudo–Rock Salt Intermetallic Eu5–xAxAl3Sb6 (A = Sr and Yb)

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Synthesis and characterization of novel high entropy Heusler intermetallics

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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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Grain Boundary Phases in NbFeSb Half‐Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materials

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Achieving Compatible p/n-Type Half-Heusler Compositions in Valence Balanced/Unbalanced Mg1–xVxNiSb

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ACS Appl. Mater. Interfaces, 2024, 16, 11637
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First-principles investigation of VCu3X4 (X = S, Se, Te) chalcogenides for high-performance optoelectronic and thermoelectric devices

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A review on recent selenium- and tellurium-based thermoelectric materials and chalcogenide/organic flexible thermoelectric applications

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Favorable Contact with Low Interfacial Resistance for n-Type TiCoSb-Based Thermoelectric Devices

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Anisotropic correlations in higher manganese silicides

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Ab initio investigation of Co-(V,Nb)–Sn Heusler alloys for thermoelectric applications

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Enhanced thermoelectric performance by Hf substitution in p-type half-Heusler TiNi0.8Co0.2Sn

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Applied Physics Letters, 2025, 126
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Spin-polarized DFT investigations of novel KVSb half-Heusler compound for spintronic and thermodynamic applications

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Identifying insulating to metallic complexion transitions in NbFeSb

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Discovery of multi-anion antiperovskites X6NFSn2 (X = Ca, Sr) as promising thermoelectric materials by computational screening

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Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor

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Substantially low thermal conductivity and high thermoelectric figure-of-merit in Bi-doped Sr2CoRuO6 double perovskites

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Elucidation of annealing effects on austenite–martensite and magnetic phase transitions in Mn2Ni1.6Sn0.4 ribbons synthesized from bulk alloys prepared by RF induction melting

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First-principles study on half-Heusler semiconductor LiSiB compound

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Ab initio analysis of structural, electronic, magnetic, thermodynamic, and elastic properties of Half Heusler alloys ZMnAs (Z = Be, Mg) for spintronics applications

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Materials Science in Semiconductor Processing, 2024, 184, 108807
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Improved thermoelectric properties of n-type ZrNiCu0.05Sn by doping Y2O3

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Surface Degradation of Mg2X-Based Composites at Room Temperature: Assessing Grain Boundary and Bulk Diffusion Using Atomic Force Microscopy and Scanning Electron Microscopy

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ACS Appl. Mater. Interfaces, 2024, 16, 48619
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Entropy-driven multiscale defects enhance the thermoelectric properties of ZrCoSb-based half-Heusler alloys

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First-principles studies on structural, elastic, electronic, optical, thermodynamic and thermoelectric properties of RbScC and CsScC half-Heusler alloys

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FIRST-PRINCIPLES STUDY OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF CuNiZ (Z = Al, Ga, Sb, Sn) HALF-HEUSLER ALLOYS

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First-principles study of KVTe half-Heusler alloy for spintronic and thermoelectric applications

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Liquid Metal Enabled Thermoelectric Effects: Fundamental and Application

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Impurity Band Formation as a Route to Thermoelectric Power Factor Enhancement in n‐type XNiSn Half‐Heuslers

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Effect of quenching and solubilization temperature on thermal, electrical, mechanical, and magnetic properties of a Heusler CuAlMnTiB alloy

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Crystal Growth Of "Defective'' Half-Heusler Nb0.83cosb

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Exploring Phase Stability and Transport Properties of Emerging Thermoelectric Materials: Machine Learning and Experimental Insights

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Comprehensive computational insights into the properties of Ni-based quaternary heusler alloys

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Half-metallic ferromagnetism and thermoelectric performance of PdFeCrZ (Z = Al, Si, Sb, Ge) Quaternary Heusler alloys for thermo-spintronic applications

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Nb0.8Ti0.2FeSb via ink extrusion and reaction-sintering of elemental powders for half-Heusler thermoelectric couples

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Understanding the Working Temperature-Dependent Interfacial Behaviors of Silver Soldering Half-Heusler Thermoelectric Module

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Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)

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Journal of Physics and Chemistry of Solids, 2023, 174, 111196
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Efficient autonomous material search method combining ab initio calculations, autoencoder, and multi-objective Bayesian optimization

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First-Principles Study of Magnetic and Half-Metallic Properties of Mn2Co1–xNixSn Alloys with Spin Polarization

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Unveiling physical properties of LaMnSb and LuMnSb half-Heusler compounds for green energy applications: A DFT exploration

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Ab initio study of MnScNbX (X = Al, Ga) quaternary Heusler alloys as promising thermoelectric materials

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Journal of Applied Physics, 2025, 138
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Boosting the applicability of dilute magnetic half Heusler alloys through Ni content by inducing strong inter-band transitions

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Microstructure design in Bi-Ga-Te system using a combination of thermodynamic calculations and experiments for potential thermoelectric material

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Materials Chemistry and Physics, 2023, 297, 127366
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Thermoelectric and pyroelectric cancer therapy

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A comprehensive DFT study on the physical attributes of Li based Half-Heusler compounds LiYXZ (X = Pt, Pd; Z = Si, Ge)

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A computational analysis of thermoelectric behaviour of $$d^{0}$$ half-Heusler alloys GeKCa and GeKSr

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Study on the phase stability, mechanical and half-metallic properties of half-Heusler alloys FeMnZ (Z = Si, Ge and Sn)

Getian Li, Zezhong Li and Zhuhong Liu

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Promising thermoelectric performance in CaAgP with intrinsic Ag vacancies

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Applied Physics Letters, 2022, 120
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Exploiting bi-modulated magnetic field and drive current modulation to achieve high-sensitivity Hall measurements on thermoelectric samples

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First-principles investigation on the novel half-Heusler VXTe (X=Cr, Mn, Fe, and Co) alloys for spintronic and thermoelectric applications

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Materials Science in Semiconductor Processing, 2023, 155, 107233
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First-Principles Studies on Sc2RuZ (Z = Si, Ge, Sn) Inverse Heusler Alloys: Structural, Electronic, and Transport Properties

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ACS Omega, 2025, 10, 60125
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Insight to structural, mechanical, electronic and optical properties of YSbPd and YSbPt half Heusles: an ab-initio investigation

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Defect-Calculation-Guided Performance Optimization of n-Type LuNiSb Half-Heusler Thermoelectrics

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Half-metallicity and thermoelectric performance: A multifaceted investigation of Zr-based half-Heusler alloys

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Ab initio prediction of large thermoelectric effect in distorted Heusler alloy Ti-Fe-Sb compound

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A physics-informed neural network for temperature-dependent lattice thermal conductivity in half-Heusler compounds

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Combined Experimental and First Principles Study on Nanostructured NbFeSb Half-Heusler Alloy Synthesized by Mechanical Alloying

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Scrutinizing structural and magnetic properties of Fe2CrAl Heusler compound

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Unveiling the Thermoelectric Properties of Some Bismuth Based Half Heuslers: A First‐Principles Perspective

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Advcd Theory and Sims, 2026, 9
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Exploring the structural, optoelectronic, transport, and thermoelectric properties of half-heusler KSrX (X = P, As) for optoelectronic, photovoltaic, and thermoelectric applications

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Tailoring spin-polarized properties of HfFeX (X = Sn, Ge) half-Heusler alloys for spintronic and optoelectronic applications via DFT

Pratiksha Meena, J B Sudharsan and Nithyanandan Kanagaraj

Journal of Physics and Chemistry of Solids, 2026, 213, 113574
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The thermoelectric properties of the two-dimensional Nowotny-Juza material NaBeX (X = P, As, and Sb)

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Journal of Physics and Chemistry of Solids, 2025, 196, 112323
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On the interplay of thermodynamic and structural properties of LiZn-based half-Heusler alloys

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Enhancing thermoelectric performance through acid-treated NbFeSb: A versatile approach for sustainable energy conversion

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Structural, Magnetic, and Transport Properties of Ti(Fe,Re)2Sn Heusler Alloys

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Thermoelectric properties of low thermal conductivity half Heuslers TiXPb (X = Ni, Pd, Pt): A first principles investigation

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Investigation of the physical and superconductivity properties of Au2ScX full Heusler alloys: First-principles calculations

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Physica B: Condensed Matter, 2026, 733, 418573
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Alloying and Doping Control in the Layered Metal Phosphide Thermoelectric CaCuP

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Lowering thermal conductivity in thermoelectric Ti2−xNiCoSnSb half Heusler high entropy alloys

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Discovery of (Sc,V)CoSb double half-Heusler alloys with low lattice thermal conductivity

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Journal of Alloys and Compounds, 2025, 1010, 178078
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Computationally accelerated discovery of functional and structural Heusler materials

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Mechanistic Insights into the Formation of Thermoelectric TiNiSn from In Situ Neutron Powder Diffraction

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A machine learning approach to predict the structural and magnetic properties of Heusler alloy families

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Ab-initio study of structural, electronic, mechanical, and thermoelectric properties of Sr2ZnN2

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First-principles screening of optoelectronics and thermoelectric response of XAcTe2 (X=K, Rb) full Heusler alloys: mBJ+SOC effect

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Low Lattice Thermal Conductivity and Microstructural Evolution in VFeSb Half-Heusler Alloys

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Fe segregation as a tool to enhance electrical conductivity of grain boundaries in Ti(Co,Fe)Sb half Heusler thermoelectrics

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Device‐Level Optimization of n‐Type Mg3(Sb, Bi)2‐Based Thermoelectric Modules toward Applications: A Perspective

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Investigating Optoelectronic and Thermoelectric properties of based Platinum semiconductor half-Heusler’s Ta (Tl/In/Ga) Pt

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Thermoelectric Properties of Zr-Doped FeV0.64Hf0.16Ti0.2Sb Half-Heusler Alloys

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Investigations of microstructures and thermoelectric properties of TiNiSn half-Heusler compounds with micro- and nano-scale copper additions

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Roadmap on energy harvesting materials

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Perspective on Crystal Structures, Synthetic Methods, and New Directions in Thermoelectric Materials

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Effect of Processing Route and Antimony Content on the Thermoelectric Properties of Nb2FeCoSnSb Double Half-Heusler Alloy

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