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High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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aflow++: A C++ framework for autonomous materials design
inferred← citeshttps://doi.org/10.1016/j.commatsci.2023.112152openalex-snapshot
Evaluating the harmonic approximation for the prediction of thermodynamic formation properties of solids
inferred← citeshttps://doi.org/10.1016/j.commatsci.2023.112431openalex-snapshot
Voxelized atomic structure framework for materials design and discovery
inferred← citeshttps://doi.org/10.1016/j.cpc.2020.107301openalex-snapshot
a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity
inferred← citeshttps://doi.org/10.1016/j.cpc.2020.107635openalex-snapshot
Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137637openalex-snapshot
Thermoelectric properties of all-inorganic perovskite CsSnBr3: A combined experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.egyai.2022.100153openalex-snapshot
Perspective: Predicting and optimizing thermal transport properties with machine learning methods
inferred← citeshttps://doi.org/10.1016/j.gee.2017.09.004openalex-snapshot
High-throughput computational screening and design of nanoporous materials for methane storage and carbon dioxide capture
inferred← citeshttps://doi.org/10.1016/j.jallcom.2016.09.086openalex-snapshot
Ni substitution enhanced thermoelectric properties of ZrPd1−Ni Pb (x = 0,0.25,0.5,0.75,1)
inferred← citeshttps://doi.org/10.1016/j.jallcom.2017.08.263openalex-snapshot
The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys
inferred← citeshttps://doi.org/10.1016/j.jallcom.2019.06.150openalex-snapshot
Reliable thermodynamic estimators for screening caloric materials
inferred← citeshttps://doi.org/10.1016/j.jallcom.2019.06.223openalex-snapshot
Electronic structure, magnetic, optical and thermodynamic properties of Ni2Mn1-xRexSn and NiMn1-xRexSn Heusler alloys – ab-initio study
inferred← citeshttps://doi.org/10.1016/j.jallcom.2020.155141openalex-snapshot
Alloying-element dependence of structural, elastic and electronic properties of nickel-based superalloys: Influence of γ’ volume fraction
inferred← citeshttps://doi.org/10.1016/j.jallcom.2022.168572openalex-snapshot
Atomic site-targeted doping in Ti2FeNiSb2 double half-Heusler alloys: zT improvement via selective band engineering and point defect scattering
inferred← citeshttps://doi.org/10.1016/j.jmat.2017.08.003openalex-snapshot
Data mining-aided materials discovery and optimization
inferred← citeshttps://doi.org/10.1016/j.jmmm.2024.172730openalex-snapshot
Probing the physical properties of iron-rich olivine Fe2GeS4 and Fe2GeSe4 compounds: DFT calculations
inferred← citeshttps://doi.org/10.1016/j.jmrt.2024.12.265openalex-snapshot
Phase stability, microstructure and thermodynamic properties of NbMoZrTiV lightweight high-entropy refractory alloy
inferred← citeshttps://doi.org/10.1016/j.jpcs.2016.11.014openalex-snapshot
Topological phase, structural, electronic, thermodynamic and optical properties of XPtSb (X=Lu, Sc) compounds
inferred← citeshttps://doi.org/10.1016/j.jpcs.2022.110704openalex-snapshot
Investigation of mechanical, lattice dynamical, electronic and thermoelectric properties of half Heusler chalcogenides: A DFT study
inferred← citeshttps://doi.org/10.1016/j.jpcs.2024.112186openalex-snapshot
High ZT of new half-Heusler LiXZ (X=La, Y and Z=Ge, Si) alloys at room temperature
inferred← citeshttps://doi.org/10.1016/j.jssc.2022.123386openalex-snapshot
First-principle investigation on the thermoelectric and electronic properties of HfCoX (X=As, Sb, Bi) half-Heusler compounds
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2017.10.016openalex-snapshot
High-pressure phase transition and thermodynamic properties from first-principles calculations: Application to cubic copper iodide
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2026.132115openalex-snapshot
High-efficiency thermoelectric performance of X2YN2 (X = Zr, Hf; Y S, Se) Zintl phases: A first-principles study
inferred← citeshttps://doi.org/10.1016/j.mseb.2025.118070openalex-snapshot
Investigating the multifaceted properties: Magneto-electronic, mechanical, thermophysical, optical and thermoelectric properties of Scandium based full Heusler alloys for spintronic and optoelectronic applications
inferred← citeshttps://doi.org/10.1016/j.mssp.2021.106415openalex-snapshot
The structural, electronic, optical, thermodynamical and thermoelectric properties of the BiAlSe compound for solar photovoltaic semiconductors
inferred← citeshttps://doi.org/10.1016/j.mssp.2023.108092openalex-snapshot
Theoretical studies on phase stability, electronic, optical, mechanical and thermal properties of chalcopyrite semiconductors HgXN2 (X=Si, Ge and Sn): A comprehensive DFT analysis
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2021.102551openalex-snapshot
First-principles modeling of solute effects on thermal properties of nickel alloys
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.108051openalex-snapshot
First-principles study on the lattice dynamics, electronic, mechanical, and thermoelectric properties of half-heusler compounds TiXSn (X = Ni, Pd, Pt)
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2024.108064openalex-snapshot
Probing electronic, magnetic and thermal properties of NiMnSb Half-Heusler alloy for spintronics as an environmentally friendly energy resource: A DFT+U and Monte Carlo study
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2025.112499openalex-snapshot
Effects of Al addition on microstructure, mechanical properties and thermal conductivity of an extruded Mg-Y-Zn-Co alloy
inferred← citeshttps://doi.org/10.1016/j.mtla.2023.101729openalex-snapshot
Design rules for the thermal and elastic properties of rare-earth disilicates
inferred← citeshttps://doi.org/10.1016/j.mtphys.2022.100868openalex-snapshot
Leveraging low-fidelity data to improve machine learning of sparse high-fidelity thermal conductivity data via transfer learning
inferred← citeshttps://doi.org/10.1016/j.nanoen.2015.08.003openalex-snapshot
Strain engineering on the thermal conductivity and heat flux of thermoelectric Bi2Te3 nanofilm
inferred← citeshttps://doi.org/10.1016/j.nanoen.2017.04.027openalex-snapshot
Multi-cations compound Cu2CoSnS4: DFT calculating, band engineering and thermoelectric performance regulation
inferred← citeshttps://doi.org/10.1016/j.nanoen.2020.104822openalex-snapshot
Ultralow thermal conductivity and negative thermal expansion of CuSCN
inferred← citeshttps://doi.org/10.1016/j.nimb.2016.01.043openalex-snapshot
Temperature dependent electron–phonon coupling and heat capacity in thin slabs of topological insulator Bi2Te3 as pertinent to the thermal spike model
inferred← citeshttps://doi.org/10.1016/j.physb.2020.412146openalex-snapshot
Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds
inferred← citeshttps://doi.org/10.1016/j.physb.2024.415892openalex-snapshot
Regarding the structural, thermodynamic, mechanical, thermoelectric, and optoelectronic properties of anti-perovskite Mg3XN (X = As, Sb, and Bi) through a DFT approach
inferred← citeshttps://doi.org/10.1016/j.physb.2024.416377openalex-snapshot
A first principles study of stability, electronic and thermoelectric characteristics of novel high temperature half- heusler alloys ScAgX (X=Si,Ge,Sn)
inferred← citeshttps://doi.org/10.1016/j.physb.2024.416658openalex-snapshot
The first-principles prediction of mechanical, electronic, elastic and thermodynamic properties of Mo2XB2 (X=Nb, Os, Ta)
inferred← citeshttps://doi.org/10.1016/j.physb.2025.418148openalex-snapshot
First-principles study of MgA2B2 (A = be, Ca; B = N, P) compounds for highly efficient thermoelectric power conversion
inferred← citeshttps://doi.org/10.1016/j.physb.2026.418404openalex-snapshot
Comprehensive DFT study of the optoelectronic and thermomechanical properties of orthorhombic RbBaPO4 for device applications
inferred← citeshttps://doi.org/10.1016/j.physb.2026.418516openalex-snapshot
A comprehensive first principles study on the elastic and thermodynamic properties of main-group and transition metal elements doped α- and β-Si3N4
inferred← citeshttps://doi.org/10.1016/j.physleta.2021.127839openalex-snapshot
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
inferred← citeshttps://doi.org/10.1016/j.physleta.2022.128550openalex-snapshot
Extremely Strong Four-Phonon Scattering and Ultra-Low Lattice Thermal Conductivity Due to Quartic Anharmonicity in Fluoride Perovskites Xhgf 3 (X = K, Rb)
inferred← citeshttps://doi.org/10.1016/j.scriptamat.2016.09.034openalex-snapshot
High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity
inferred← citeshttps://doi.org/10.1016/j.solidstatesciences.2022.106931openalex-snapshot
Theoretical insights on structural, mechanical and thermodynamic properties of MCoB (M=Nb, Mo, and W) ternary borides under high pressure
inferred← citeshttps://doi.org/10.1016/j.solidstatesciences.2024.107708openalex-snapshot
Tuning conduction properties and clarifying thermoelectric performance of P-type half-heusler alloys TiNi1−Co Sn (0 ≤ x ≤ 0.15)
inferred← citeshttps://doi.org/10.1016/j.ssc.2022.114796openalex-snapshot
Pursuit of stability, electronic and thermoelectric properties of novel PdVGa half heusler compound
inferred← citeshttps://doi.org/10.1016/j.ssc.2023.115103openalex-snapshot
Properties of the double half-heusler alloy ScNbNi2Sn2 with respect to structural, electronic, optical, and thermoelectric aspects
inferred← citeshttps://doi.org/10.1016/j.ssc.2024.115435openalex-snapshot
Theoretical investigations of electronic, thermodynamic and thermoelectric properties of filled skutterudites ThFe4P12 and CeFe4P12 using DFT calculations
inferred← citeshttps://doi.org/10.1016/j.ssc.2025.115968openalex-snapshot
Excellent thermoelectric properties of mono and multilayers dichalcogenide MoS2 with mechanical deformation, A first principles calculations
inferred← citeshttps://doi.org/10.1016/j.wear.2025.206275openalex-snapshot
Tribological behavior of YSZ based composite coatings containing Ag, Sb2O3 and Ag/Sb2O3 from 25 to 800 °C
inferred← citeshttps://doi.org/10.1021/acs.accounts.3c00490openalex-snapshot
Rethinking SnSe Thermoelectrics from Computational Materials Science
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c01778openalex-snapshot
A Statistical Approach for the Rapid Prediction of Electron Relaxation Time Using Elemental Representatives
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c00336openalex-snapshot
Charting the Lattice Thermal Conductivities of I–III–VI 2 Chalcopyrite Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b03708openalex-snapshot
High Thermoelectric Performance SnTe–In2Te3 Solid Solutions Enabled by Resonant Levels and Strong Vacancy Phonon Scattering
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b04365openalex-snapshot
Band Degeneracy, Low Thermal Conductivity, and High Thermoelectric Figure of Merit in SnTe–CaTe Alloys
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b04179openalex-snapshot
Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-Throughput Predictions
inferred← citeshttps://doi.org/10.1021/acs.chemmater.8b05084openalex-snapshot
Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b00020openalex-snapshot
Ab Initio Search of Polymer Crystals with High Thermal Conductivity
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b00840openalex-snapshot
Design Strategy for High-Performance Thermoelectric Materials: The Prediction of Electron-Doped KZrCuSe3
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b01046openalex-snapshot
Coupling the High-Throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b01519openalex-snapshot
Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b04078openalex-snapshot
Five High-Impact Research Areas in Machine Learning for Materials Science
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00393openalex-snapshot
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00587openalex-snapshot
Graph Convolutional Neural Networks as “General-Purpose” Property Predictors: The Universality and Limits of Applicability
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01218openalex-snapshot
Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn–Sham Orbitals for Predicting the Properties of Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c08103openalex-snapshot
Lattice Thermal Conductivity Prediction Using Symbolic Regression and Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06286openalex-snapshot
High-Throughput Estimation of Phonon Thermal Conductivity from First-Principles Calculations of Elasticity
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c08787openalex-snapshot
Electronic Structure and Magnetic Properties of 4d and 5d Transition Metal Halide Lead-Free Perovskites for Possible Spintronic Applications
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b11610openalex-snapshot
Identification of Crystalline Materials with Ultra-Low Thermal Conductivity Based on Machine Learning Study
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c02486openalex-snapshot
High-Throughput Computational Design of 2D Ternary Chalcogenides for Sustainable Energy
inferred← citeshttps://doi.org/10.1021/acsaelm.3c01242openalex-snapshot
Theoretical Investigation of the Lattice Thermal Conductivities of II–IV–V2 Pnictide Semiconductors
inferred← citeshttps://doi.org/10.1021/acsaelm.6c01201openalex-snapshot
High Spin Seebeck and Piezoelectric Responses in 2D RuO2(MgF)2 Ferromagnet with Low Lattice Thermal Conductivity via the Optimized Slack Model
inferred← citeshttps://doi.org/10.1021/acsaem.2c01400openalex-snapshot
Thorough Descriptor Search to Machine Learn the Lattice Thermal Conductivity of Half-Heusler Compounds
inferred← citeshttps://doi.org/10.1021/acsaem.3c01260openalex-snapshot
First-Principles Thermoelectric Study of SrMgSi and CaMgGe Zintl-Phase Compounds
inferred← citeshttps://doi.org/10.1021/acsaem.4c03329openalex-snapshot
Ultralow Lattice Thermal Conductivity with an Outstanding Figure of Merit of Predicted Zintl Phases: XIn2C2 (X = Sr, Ba)
inferred← citeshttps://doi.org/10.1021/acsaem.5c03563openalex-snapshot
Thermoelectric Potential in Topological Insulator Bi 2 Te x Se 3– x : Exploring from Raman Thermometry, Theoretical Analysis and Machine Learning Methodology
inferred← citeshttps://doi.org/10.1021/acsaem.6c01510openalex-snapshot
Structural and Thermoelectric Properties of ScN/Sc 1− x W x N Multilayers on MgO(001) Substrates
inferred← citeshttps://doi.org/10.1021/acsami.1c08832openalex-snapshot
High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics
inferred← citeshttps://doi.org/10.1021/acsanm.6c03260openalex-snapshot
Biaxial Strain Enhanced Thermoelectric Properties of Nanolayered TlCuS: Critical Role of Four-Phonon Scattering
inferred← citeshttps://doi.org/10.1021/bk-2022-1416.ch001openalex-snapshot
Machine Learning Approaches for Accelerating the Discovery of Thermoelectric Materials
inferred← citeshttps://doi.org/10.1021/cm503507hopenalex-snapshot
Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints
inferred← citeshttps://doi.org/10.1021/jacs.5b07284openalex-snapshot
Valence Band Modification and High Thermoelectric Performance in SnTe Heavily Alloyed with MnTe
inferred← citeshttps://doi.org/10.1038/am.2016.67openalex-snapshot
Thermoelectric performance enhancement in n-type Bi2(TeSe)3 alloys owing to nanoscale inhomogeneity combined with a spark plasma-textured microstructure
inferred← citeshttps://doi.org/10.1038/natrevmats.2017.53openalex-snapshot
Computationally guided discovery of thermoelectric materials
inferred← citeshttps://doi.org/10.1038/ncomms15679openalex-snapshot
Universal fragment descriptors for predicting properties of inorganic crystals
inferred← citeshttps://doi.org/10.1038/s41467-018-07160-7openalex-snapshot
High-entropy high-hardness metal carbides discovered by entropy descriptors
inferred← citeshttps://doi.org/10.1038/s41467-024-46753-3openalex-snapshot
Materials design for hypersonics
inferred← citeshttps://doi.org/10.1038/s41524-017-0046-7openalex-snapshot
An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library
inferred← citeshttps://doi.org/10.1038/s41524-018-0081-zopenalex-snapshot
A strategy to apply machine learning to small datasets in materials science
inferred← citeshttps://doi.org/10.1038/s41524-018-0085-8openalex-snapshot
Machine learning modeling of superconducting critical temperature
inferred← citeshttps://doi.org/10.1038/s41524-018-0123-6openalex-snapshot
Empirical modeling of dopability in diamond-like semiconductors
inferred← citeshttps://doi.org/10.1038/s41524-019-0192-1openalex-snapshot
Coordination corrected ab initio formation enthalpies
inferred← citeshttps://doi.org/10.1038/s41524-019-0226-8openalex-snapshot
Predicting superhard materials via a machine learning informed evolutionary structure search
inferred← citeshttps://doi.org/10.1038/s41524-020-00483-4openalex-snapshot
AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes
inferred← citeshttps://doi.org/10.1038/s41524-023-00964-2openalex-snapshot
Predicting lattice thermal conductivity via machine learning: a mini review
inferred← citeshttps://doi.org/10.1038/s41524-023-01063-yopenalex-snapshot
Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence
inferred← citeshttps://doi.org/10.1038/s41578-018-0005-zopenalex-snapshot
Accelerating the discovery of materials for clean energy in the era of smart automation
inferred← citeshttps://doi.org/10.1038/s41597-021-01022-6openalex-snapshot
Materials informatics platform with three dimensional structures, workflow and thermoelectric applications
inferred← citeshttps://doi.org/10.1038/s41597-023-02477-5openalex-snapshot
A Quantum-Chemical Bonding Database for Solid-State Materials
inferred← citeshttps://doi.org/10.1038/s41597-023-02501-8openalex-snapshot
Shared metadata for data-centric materials science
inferred← citeshttps://doi.org/10.1038/s41598-018-25642-yopenalex-snapshot
Effect of mixed partial occupation of metal sites on the phase stability of γ-Cr23−xFe x C6 (x = 0–3) carbides
inferred← citeshttps://doi.org/10.1038/sdata.2015.53openalex-snapshot
A database to enable discovery and design of piezoelectric materials
inferred← citeshttps://doi.org/10.1039/9781788010122-00240openalex-snapshot
Quest for New Thermoelectric Materials
inferred← citeshttps://doi.org/10.1039/c5tc04339eopenalex-snapshot
Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment
inferred← citeshttps://doi.org/10.1039/c6cp07897dopenalex-snapshot
Computational prediction of high thermoelectric performance in p-type half-Heusler compounds with low band effective mass
inferred← citeshttps://doi.org/10.1039/c6ra28280fopenalex-snapshot
Valleytronics of III–V solid solutions for thermoelectric application
inferred← citeshttps://doi.org/10.1039/c7ee02530kopenalex-snapshot
Simultaneously enhancing the power factor and reducing the thermal conductivity of SnTe via introducing its analogues
inferred← citeshttps://doi.org/10.1039/c7nr09585fopenalex-snapshot
Optimizing interfacial transport properties of InO 2 single atomic layers in In 2 O 3 (ZnO) 4 natural superlattices for enhanced high temperature thermoelectrics
inferred← citeshttps://doi.org/10.1039/c7sc03961aopenalex-snapshot
Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure
inferred← citeshttps://doi.org/10.1039/c7tc01623aopenalex-snapshot
SnO as a potential oxide thermoelectric candidate
inferred← citeshttps://doi.org/10.1039/d0cp03117hopenalex-snapshot
Theoretical model for predicting thermoelectric properties of tin chalcogenides
inferred← citeshttps://doi.org/10.1039/d0dt04206dopenalex-snapshot
Origins of low lattice thermal conductivity of Pb 1−x Sn x Te alloys for thermoelectric applications
inferred← citeshttps://doi.org/10.1039/d0ta02364gopenalex-snapshot
Unraveling the role of bonding chemistry in connecting electronic and thermal transport by machine learning
inferred← citeshttps://doi.org/10.1039/d1cc05486dopenalex-snapshot
Thermal management materials for energy-efficient and sustainable future buildings
inferred← citeshttps://doi.org/10.1039/d1cp02347kopenalex-snapshot
Ultra-high thermal conductivities of tetrahedral carbon allotropes with non-simple structures
inferred← citeshttps://doi.org/10.1039/d1ee00442eopenalex-snapshot
Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics
inferred← citeshttps://doi.org/10.1039/d1fd00024aopenalex-snapshot
Thermodynamic exploration of xenon/krypton separation based on a high-throughput screening
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