Physical Chemistry Chemical Physics · 2023 · 17 citations · 53 references
Natural SciencesMaterials SciencePhysicsComputational Materials ScienceCondensed Matter PhysicsElectronic MaterialsDensity Functional TheoryElectronic Transport ModelingMaterial ModelingMechanical Property SimulationThermal Properties Of MaterialsTransport Property SimulationElectron MobilityFracture BehaviorLattice Thermal ConductivityLattice Thermal TransportMaterial Fracture BehaviorMaterial Performance PredictionMonolayer FilmsThermal Conductivity
Recently, novel 2D InGeTe 3 has been successfully synthesized and attracted attention due to its excellent properties.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
Changgu Lee, Xiaoding Wei, Jeffrey W. Kysar et al. · Science · 2008 · 20.6K citations
Norm-Conserving Pseudopotentials
D. R. Hamann, M. Schlüter, Chun-Yueh Chiang · Physical Review Letters · 1979 · 4.4K citations
Natural Sciences, Chemistry, Physics +13
Maximally localized Wannier functions: Theory and applications
Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates et al. · Reviews of Modern Physics · 2012 · 3.3K citations · Full text
Natural Sciences, Chemistry, Physics +17