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Avoided crossing phonons realize high thermoelectric performance in clathrate $\mathrm{LaB_3C_3}$
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/anie.202012821openalex-snapshot
A Lanthanum‐Filled Carbon–Boron Clathrate
inferredcites →https://doi.org/10.1016/j.commatsci.2015.08.014openalex-snapshot
Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon
inferredcites →https://doi.org/10.1016/j.trechm.2020.02.005openalex-snapshot
Status and Challenges of Density Functional Theory
inferredcites →https://doi.org/10.1021/ic102178dopenalex-snapshot
Structural Principles of Semiconducting Group 14 Clathrate Frameworks
inferredcites →https://doi.org/10.1021/jacs.5b07883openalex-snapshot
Li-Filled, B-Substituted Carbon Clathrates
inferredcites →https://doi.org/10.1038/natrevmats.2017.53openalex-snapshot
Computationally guided discovery of thermoelectric materials
inferredcites →https://doi.org/10.1038/nmat2273openalex-snapshot
Avoided crossing of rattler modes in thermoelectric materials
inferredcites →https://doi.org/10.1038/s41467-021-22440-5openalex-snapshot
Efficient calculation of carrier scattering rates from first principles
inferredcites →https://doi.org/10.1038/s41563-021-00918-3openalex-snapshot
Phonon-engineered extreme thermal conductivity materials
inferredcites →https://doi.org/10.1038/s41570-025-00695-6openalex-snapshot
Exploiting chemical bonding principles to design high-performance thermoelectric materials
inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1063/1.5027619openalex-snapshot
First-principles phonon thermal transport in graphene: Effects of exchange-correlation and type of pseudopotential
inferredcites →https://doi.org/10.1063/5.0173762openalex-snapshot
Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals
inferredcites →https://doi.org/10.1080/00268976.2017.1333644openalex-snapshot
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
inferredcites →https://doi.org/10.1088/1361-6463/acfe1aopenalex-snapshot
Thermal conductivities of ultra-lightweight C 12 -based type-VII clathrates: an ab initio and comparative study
inferredcites →https://doi.org/10.1088/1361-648x/ab03b6openalex-snapshot
Thermal transport in thermoelectric materials with chemical bond hierarchy
inferredcites →https://doi.org/10.1103/2n3p-hz62openalex-snapshot
Computational uncertainties in the prediction of lattice thermal conductivity of crystalline solids
inferredcites →https://doi.org/10.1103/physrevb.102.201201openalex-snapshot
Multichannel thermal transport in crystalline Tl3VSe4
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.95.195206openalex-snapshot
Phonon dynamics in type-VIII silicon clathrates: Beyond the rattler concept
inferredcites →https://doi.org/10.1103/physrevb.96.245201openalex-snapshot
Thermal conductivity of type-I, type-II, and type-VIII pristine silicon clathrates: A first-principles study
inferredcites →https://doi.org/10.1103/physrevb.97.014304openalex-snapshot
Understanding lattice thermal conductivity in thermoelectric clathrates: A density functional theory study on binary Si-based type-I clathrates
inferredcites →https://doi.org/10.1103/physrevlett.100.136406openalex-snapshot
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
inferredcites →https://doi.org/10.1103/physrevlett.111.025901openalex-snapshot
First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
inferredcites →https://doi.org/10.1103/physrevlett.114.095501openalex-snapshot
Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
inferredcites →https://doi.org/10.1103/physrevlett.125.045701openalex-snapshot
Anharmonicity and Ultralow Thermal Conductivity in Lead-Free Halide Double Perovskites
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.86.2361openalex-snapshot
Theoretical Study of the Lattice Thermal Conductivity in Ge Framework Semiconductors
inferredcites →https://doi.org/10.1126/sciadv.adv6867openalex-snapshot
Extending tetrahedral network similarity to carbon: A type-I carbon clathrate stabilized by boron
inferredcites →https://doi.org/10.1140/epjb/s10051-022-00375-0openalex-snapshot
The phonon transport properties in a new ferroelectric carbon–boron framework with host–guest clathrate structure
inferredcites →https://doi.org/10.1146/annurev-matsci-062910-100453openalex-snapshot
Thermoelectric Phenomena, Materials, and Applications
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