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In search of the electron-phonon contribution to total energy
<p>The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear... -
Importance of non-adiabatic effects on Kohn anomalies in 1D metals
<p>Kohn anomalies are kinks or dips in phonon dispersions which are pronounced in low-dimensional materials. We investigate the effects of non-adiabatic phonon self-energy... -
Antagonistic impact of thermal expansion and phonon anharmonicity on the phon...
<p>Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud three-dimensional database (MC3D) of... -
Electron-phonon coupling in magnetic materials using the local spin density a...
<p><span dir="ltr">Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling appli</span><span dir="ltr">cations in... -
Electron-phonon coupling in magnetic materials using the local spin density a...
<p><span dir="ltr">Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling appli</span><span dir="ltr">cations in... -
A high-performance GPU implementation of the electron-phonon Wannier interpol...
<p>The electron-phonon Wannier interpolation (EPWI) method is an efficient way to compute the properties of electron-phonon interactions (EPIs) accurately. This... -
Phonon-limited carrier transport in the Weyl semimetal TaAs
Topological Weyl semimetals represent a novel class of quantum materials that exhibit remarkable properties arising from their unique electronic structure. In this work, we... -
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovs...
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall... -
Design of high-mobility p-type GaN via the piezomobility tensor
<p>Gallium nitride (GaN) is a wide-bandgap semiconductor of significant interest for applications in solid-state lighting, power electronics, and radio-frequency... -
First-principles electron-phonon interactions and polarons in the parent cupr...
Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to... -
Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovs...
Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO₃ single crystals, we calculate the electron-phonon... -
First-principles calculation of electron-phonon coupling in doped KTaO₃
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO3 single crystals, we calculate the electron-phonon... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of... -
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experi...
<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of... -
Ab initio real-time quantum dynamics of charge carriers in momentum space
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to... -
Ab initio real-time quantum dynamics of charge carriers in momentum space
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to...
