Related papers: First-principles study of the mobility of SrTiO$_3…
The transport properties of the perovskites KTaO$_3$ are calculated using first-principles methods. Our study is based on Boltzmann transport theory and the relaxation time approximation, where the scattering rate is calculated using an…
Accurately predicting carrier mobility in strongly anharmonic solids necessitates a precise characterization of lattice dyndamics as a function of temperature. We achieve consistency with experimental electron mobility data for bulk…
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…
The temperature dependent Hall mobility data from La-doped SrTiO3 thin films has been analyzed and modeled considering various electron scattering mechanisms. We find that a ~6 meV transverse optical phonon (TO) deformation potential…
BaSnO$_3$ (BSO) is a promising transparent conducting oxide (TCO) with reported room-temperature (RT) Hall mobility exceeding 320 cm$^{2}$V$^{-1}$s$^{-1}$. Among perovskite oxides, it has the highest RT mobility, about 30 times higher than…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
We investigate phonon transport in perovskite strontium titanate (SrTiO3) which is stable above its phase transition temperature (~105 K) by using first-principles molecular dynamics and anharmonic lattice dynamics. Unlike conventional…
The wide band gap semiconductor \b{eta}-Ga2O3 shows promise for applications in high-power and high-temperature electronics. The phonons of \b{eta}-Ga2O3 play a crucial role in determining its important material characteristics for these…
Mobility is a key parameter for SnO2, which is extensively studied as a practical transparent oxide n-type semiconductor. In experiments, the mobility of electrons in bulk SnO2 single crystals varies from 70 to 260 cm2V-1s-1 at room…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
We present an \emph{ab-initio} study that identifies the main electron-phonon scattering channels in $n$-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
In materials with strong electron-phonon ($e$-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron…
BaTiO3 is a classical ferroelectric studied for last one century for its ferroelectric properties. Lattice dynamics of BaTiO3 is crucial as the utility of devices is governed by phonons. In this work, we show that traditional…
Cubic perovskite oxides are emerging high-mobility transparent conducting oxides (TCOs), but Ge-based TCOs had not been known until the discovery of metastable cubic SrGeO$_3$. $0.5 \times 0.4 \times 0.2$-mm$^3$ large single crystals of the…
The spectral and transport properties of strongly correlated metals, such as SrVO$_3$ (SVO), are widely attributed to electron-electron ($e$-$e$) interactions, with lattice vibrations (phonons) playing a secondary role. Here, using…
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
We calculate the mobility of a two-dimensional electron gas residing at the interface of LaAlO$_{3}$/SrTiO$_{3}$ following a three band Boltzmann approach at low temperature, where carrier-charged impurity scattering process is assumed to…
We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy.…