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Berry curvature signatures in chiroptical excitonic transitions
The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and... -
Zero-point renormalization of the bandgap, mass enhancement, and spectral fun...
Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four... -
Automated computational workflows for muon spin spectroscopy
Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides... -
Second-harmonic generation tensors from high-throughput density-functional pe...
Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear... -
Deterministic grayscale nanotopography to engineer mobilities in strained MoS...
Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics.... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Dataset of disorder-stabilized unfavorable coordination in complex ABX₂ compo...
The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree... -
Phononic origin of the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, H...
Understanding the phononic origin of the infrared dielectric properties of yttria (Y₂O₃) and other rare-earth sesquioxides (RE₂O₃) is a fundamental task in the search of... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
First-principles calculations of phonon-limited mobility for electrons and ho...
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect has not yet been fully investigated theoretically.... -
On-site and inter-site Hubbard corrections in magnetic monolayers: The case o...
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this... -
Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft p...
The magnetic, noncollinear parametrization of Dudarev's DFT+U method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+U... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the... -
High-throughput calculation of interlayer van der Waals force validated with ...
Interlayer binding strength is an important property of two-dimensional (2D) materials in various occasions including exfoliation and heterostructure construction. Though there... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the... -
Long-range electrostatic contribution to the electron-phonon couplings and mo...
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent... -
Thermal conductivity of glasses above the plateau: first-principles theory an...
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in... -
Thermal conductivity of glasses: first-principles theory and applications
Predicting the thermal conductivity of glasses from first principles has hitherto been a very complex problem. The established Allen-Feldman and Green-Kubo approaches employ...