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Data-driven discovery of 3D and 2D thermoelectric materials

Journal of physics. Condensed matter, 2020-11, Vol.32 (47), p.475501

2020

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Chern insulator at a magnetic rocksalt interface

Physical review. B, Condensed matter and materials physics, 2014-09, Vol.90 (12), Article 121103

2014

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Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory

Scientific data, 2021-04, Vol.8 (1), p.106-106, Article 106

2021

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Intertwined Rashba, Dirac, and Weyl Fermions in Hexagonal Hyperferroelectrics

Physical review letters, 2016-08, Vol.117 (7), p.076401-076401, Article 076401

2016

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Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3

Nature communications, 2020-08, Vol.11 (1), p.3879-8, Article 3879

2020

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Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2MnSe4

npj computational materials, 2019-03, Vol.5 (1), Article 33

2019

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Computational search for magnetic and non-magnetic 2D topological materials using unified spin–orbit spillage screening

npj computational materials, 2020-05, Vol.6 (1), Article 49

2020

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Crystalline Oxides on Silicon

Advanced materials (Weinheim), 2010-07, Vol.22 (26-27), p.2919-2938

2010

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High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses

npj computational materials, 2020-05, Vol.6 (1), Article 64

2020

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Computational scanning tunneling microscope image database

Scientific data, 2021-02, Vol.8 (1), p.57-57, Article 57

2021

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Pseudopotentials for high-throughput DFT calculations

Computational materials science, 2014-01, Vol.81, p.446-452

2014

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Chern insulators from heavy atoms on magnetic substrates

Physical review letters, 2013-03, Vol.110 (11), p.116802-116802, Article 116802

2013

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High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

Scientific reports, 2019-06, Vol.9 (1), p.8534, Article 8534

2019

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High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors

Nano letters, 2023-02, Vol.23 (3), p.969-978

2023

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Hyperferroelectrics: proper ferroelectrics with persistent polarization

Physical review letters, 2014-03, Vol.112 (12), p.127601-127601, Article 127601

2014

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JARVIS-Leaderboard: a large scale benchmark of materials design methods

npj computational materials, 2024-05, Vol.10 (1), p.93-17, Article 93

2024

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First principles search for n -type oxide, nitride, and sulfide thermoelectrics

Physical review. B, 2016-07, Vol.94 (4), Article 045122

Garrity, Kevin F

2016

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Hexagonal ABC semiconductors as ferroelectrics

Physical review letters, 2012-10, Vol.109 (16), p.167602-167602

2012

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High-throughput first principles search for new ferroelectrics

Physical review. B, 2018-01, Vol.97 (2), Article 024115

Garrity, Kevin F

2018

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Reproducibility in density functional theory calculations of solids

Science (American Association for the Advancement of Science), 2016-03, Vol.351 (6280), p.1415-1415

2016

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InterMat: accelerating band offset prediction in semiconductor interfaces with DFT and deep learning

Digital discovery, 2024-07, Vol.3 (7), p.1365-1377

2024

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The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

npj computational materials, 2020-11, Vol.6 (1), Article 173

2020

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Fast and accurate prediction of material properties with three-body tight-binding model for the periodic table

Physical review materials, 2023-04, Vol.7 (4), Article 044603

2023

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Orthorhombic ABC semiconductors as antiferroelectrics

Physical review letters, 2013-01, Vol.110 (1), p.017603-017603

2013

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Combined cluster and atomic displacement expansion for solid solutions and magnetism

Physical review. B, 2019-05, Vol.99 (17), p.174108, Article 174108

Garrity, Kevin F.

2019

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Data-driven discovery of 3D and 2D thermoelectric materials

Chern insulator at a magnetic rocksalt interface

Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory

Intertwined Rashba, Dirac, and Weyl Fermions in Hexagonal Hyperferroelectrics

Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3

Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2MnSe4

Computational search for magnetic and non-magnetic 2D topological materials using unified spin–orbit spillage screening

Crystalline Oxides on Silicon

High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses

Computational scanning tunneling microscope image database

Pseudopotentials for high-throughput DFT calculations

Chern insulators from heavy atoms on magnetic substrates

High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors

Hyperferroelectrics: proper ferroelectrics with persistent polarization

JARVIS-Leaderboard: a large scale benchmark of materials design methods

First principles search for n -type oxide, nitride, and sulfide thermoelectrics

Hexagonal ABC semiconductors as ferroelectrics

High-throughput first principles search for new ferroelectrics

Reproducibility in density functional theory calculations of solids

InterMat: accelerating band offset prediction in semiconductor interfaces with DFT and deep learning

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

Fast and accurate prediction of material properties with three-body tight-binding model for the periodic table

Orthorhombic ABC semiconductors as antiferroelectrics

Combined cluster and atomic displacement expansion for solid solutions and magnetism

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