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Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

Journal of physics. Condensed matter, 2017-11, Vol.29 (45), p.454004-454004

2017

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Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

Nature communications, 2019-02, Vol.10 (1), p.719-719, Article 719

2019

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Intrinsically Low Lattice Thermal Conductivity Derived from Rattler Cations in an AMM′Q3 Family of Chalcogenides

Chemistry of materials, 2019-11, Vol.31 (21), p.8734-8741

2019

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Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu2P4

Chemistry of materials, 2018-11, Vol.30 (21), p.7760-7768

2018

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Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule

Chemistry of materials, 2018-08, Vol.30 (15), p.4978-4985

2018

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Computationally accelerated discovery of functional and structural Heusler materials

MRS bulletin, 2022, Vol.47 (6), p.559-572

2022

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Ultralow Thermal Conductivity in Full Heusler Semiconductors

Physical review letters, 2016-07, Vol.117 (4), p.046602-046602, Article 046602

2016

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Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

npj computational materials, 2021-06, Vol.7 (1), p.1-13, Article 82

2021

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Pressure-induced ferroelectric-like transition creates a polar metal in defect antiperovskites Hg3Te2X2 (X = Cl, Br)

Nature communications, 2021-03, Vol.12 (1), p.1509-1509, Article 1509

2021

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High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity

Physical review. X, 2020-11, Vol.10 (4), p.041029, Article 041029

2020

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Machine-learning-accelerated high-throughput materials screening: Discovery of novel quaternary Heusler compounds

Physical review materials, 2018-12, Vol.2 (12), Article 123801

2018

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Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide

Nature communications, 2018-02, Vol.9 (1), p.492-7, Article 492

2018

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Lithium Niobate-Type Oxides as Visible Light Photovoltaic Materials

Chemistry of materials, 2016-01, Vol.28 (1), p.25-29

2016

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Ultralow Thermal Conductivity, Multiband Electronic Structure and High Thermoelectric Figure of Merit in TlCuSe

Advanced materials (Weinheim), 2021-11, Vol.33 (44), p.e2104908-n/a

2021

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Computational investigation of inverse Heusler compounds for spintronics applications

Physical review. B, 2018-09, Vol.98 (9), p.094410, Article 094410

2018

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Determination and classification of flammable liquids by headspace gas chromatography-mass spectrometry

Sepu, 2019-10, Vol.37 (10), p.1129

2019

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Pd2Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor

Chemistry of materials, 2018-08, Vol.30 (16), p.5639-5647

2018

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Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl3VSe4

Physical review letters, 2020-02, Vol.124 (6), p.1

2020

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Charting Ba-Based Double Perovskite Oxides for Visible-Light-Driven Photocatalytic Water Splitting

Journal of physical chemistry. C, 2023-03, Vol.127 (8), p.3968-3976

2023

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Crystal and Electronic Structures of Palladium Sesquichalcogenides

Chemistry of materials, 2021-04, Vol.33 (7), p.2298-2306

2021

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Landscape of Thermodynamic Stabilities of A 2 BB ′O 6 Compounds

Chemistry of materials, 2024-07, Vol.36 (14), p.6816-6830

2024

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Landscape of Thermodynamic Stabilities of A 2 BB′O6 Compounds

Chemistry of materials, 2024-07, Vol.36 (14), p.6816-6830

2024

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RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material

Journal of the American Chemical Society, 2015-08, Vol.137 (33), p.10504-10507

2015

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Favorable Redox Thermodynamics of SrTi0.5Mn0.5O3−δ in Solar Thermochemical Water Splitting

Chemistry of materials, 2020-11, Vol.32 (21), p.9335-9346

2020

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Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS 2 , MoSe 2 , WS 2 , and WSe 2

Physical review. B, Condensed matter and materials physics, 2014-02, Vol.89 (7), Article 075409

2014

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Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity

Intrinsically Low Lattice Thermal Conductivity Derived from Rattler Cations in an AMM′Q3 Family of Chalcogenides

Bonding Hierarchy Gives Rise to High Thermoelectric Performance in Layered Zintl Compound BaAu2P4

Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule

Computationally accelerated discovery of functional and structural Heusler materials

Ultralow Thermal Conductivity in Full Heusler Semiconductors

Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

Pressure-induced ferroelectric-like transition creates a polar metal in defect antiperovskites Hg3Te2X2 (X = Cl, Br)

High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity

Machine-learning-accelerated high-throughput materials screening: Discovery of novel quaternary Heusler compounds

Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide

Lithium Niobate-Type Oxides as Visible Light Photovoltaic Materials

Ultralow Thermal Conductivity, Multiband Electronic Structure and High Thermoelectric Figure of Merit in TlCuSe

Computational investigation of inverse Heusler compounds for spintronics applications

Determination and classification of flammable liquids by headspace gas chromatography-mass spectrometry

Pd2Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor

Particlelike Phonon Propagation Dominates Ultralow Lattice Thermal Conductivity in Crystalline Tl3VSe4

Charting Ba-Based Double Perovskite Oxides for Visible-Light-Driven Photocatalytic Water Splitting

Crystal and Electronic Structures of Palladium Sesquichalcogenides

Landscape of Thermodynamic Stabilities of A 2 BB ′O 6 Compounds

Landscape of Thermodynamic Stabilities of A 2 BB′O6 Compounds

RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material

Favorable Redox Thermodynamics of SrTi0.5Mn0.5O3−δ in Solar Thermochemical Water Splitting

Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS 2 , MoSe 2 , WS 2 , and WSe 2

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