1.2k citations · 1.6k across the 15 of their papers we have counts for
13 papers · 1 filter
Hybrid ab initio method for examining thermal properties in magnetic materials
Matthew Heine, Olle Hellman, David Broido
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate therm…
Colossal phonon drag enhanced thermopower in lightly doped diamond
Chunhua Li, Nakib H Protik, Pablo Ordejón +1
Diamond is one of the most studied materials because of its unique combination of remarkable electrical, mechanical, thermal and optical properties. Using a fully self-consistent a…
Visualizing bulk and edge photocurrent flow in anisotropic Weyl semimetals
Yu-Xuan Wang, Xin-Yue Zhang, Chunhua Li +8
Materials that rectify light into current in their bulk are desired for optoelectronic applications. In inversion-breaking Weyl semimetals, bulk photocurrents may arise due to nonl…
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
Nakib H. Protik, Chunhua Li, Miguel Pruneda +2
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from densit…
How do defects limit the ultrahigh thermal conductivity of BAs? A first principles study
Mauro Fava, Nakib Haider Protik, Chunhua Li +6
The promise enabled by BAs high thermal conductivity in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using firs…
Exposing the hidden influence of selection rules on phonon-phonon scattering by pressure and temperature tuning
Navaneetha K. Ravichandran, David Broido
Using ab initio calculations, we show that the hidden influence of selection rules on three-phonon scattering can be exposed through anomalous signatures in the pressure () and…
Phonon-Phonon Interactions in Strongly Bonded Solids: Selection Rules and Higher-Order Processes
Navaneetha K. Ravichandran, David Broido
We show that the commonly used lowest-order theory of phonon-phonon interactions frequently fails to accurately describe the anharmonic phonon decay rates and thermal conductivity…
Thermodynamic Evidence of Proximity to a Kitaev Spin-Liquid in AgLiIrO
Faranak Bahrami, William Lafargue-Dit-Hauret, Oleg I. Lebedev +5
Kitaev magnets are materials with bond-dependent Ising interactions between localized spins on a honeycomb lattice. Such interactions could lead to a quantum spin-liquid (QSL) grou…
Coupled transport of phonons and carriers in semiconductors: A case study of n-doped GaAs
Nakib H. Protik, David A. Broido
We present a general coupled electron-phonon Boltzmann transport equations (BTEs) scheme designed to capture the mutual drag of the two interacting systems. By combining density fu…
Thermal expansion coefficient and lattice anharmonicity of cubic boron arsenide
Xi Chen, Chunhua Li, Fei Tian +6
Recent measurements of an unusual high thermal conductivity of around 1000 W m-1 K-1 at room temperature in cubic boron arsenide (BAs) confirm predictions from theory and suggest p…
Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles
Nakib Haider Protik, Ankita Katre, Lucas Lindsay +3
Silicon carbide (SiC) is a wide band gap semiconductor with a variety of industrial applications. Among its many useful properties is its high thermal conductivity, which makes it…
The Effect of Shallow vs. Deep Level Doping on the Performance of Thermoelectric Materials
Qichen Song, Jiawei Zhou, Laureen Meroueh +3
It is well known that the efficiency of a good thermoelectric material should be optimized with respect to doping concentration. However, much less attention has been paid to the o…
Temperature-dependent thermal conductivity in nanoporous materials studied by the Boltzmann Transport Equation
Giuseppe Romano, Keivan Esfarjani, David A. Strubbe +2
Nanostructured materials exhibit low thermal conductivity because of the additional scattering due to phonon-boundary interactions. As these interactions are highly sensitive to th…