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Jahn-Teller effect in the cubic fullerides A₃C₆₀
Compared to isolated C₆₀³⁻ ions, characterized by a three-dimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Teller... -
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... -
Characterization of single in situ prepared interfaces composed of niobium an...
With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a... -
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.... -
The initial stages of cement hydration at the molecular level
Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the... -
Spectroscopic investigations of complex electronic interactions by elemental ...
Doping and compositing are two universal design strategies used to engineer the electronic state of a material and mitigate its disadvantages. These two strategies have been... -
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Nonempirical semilocal density functionals for correcting the self-interactio...
Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at... -
Self-interaction and transport of solvated electrons in molten salts
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests... -
Hydrodynamic finite-size scaling of the thermal conductivity in glasses
In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on... -
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Dynamics of the charge transfer to solvent process in aqueous iodide
Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between... -
Complexity of many-body interactions in transition metals via machine-learned...
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we... -
On the sign of the linear magnetoelectric coefficient in Cr₂O₃
We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr₂O₃. Cr₂O₃ is the prototypical linear ME material, in which an electric (magnetic) field... -
Non-equilibrium nature of fracture determines the crack path
A high-fidelity neural network-based force field (NN-F³) is developed to cover the space of strain states up to material failure and the non-equilibrium, intermediate nature of... -
Non-equilibrium nature of fracture determines the crack path
A high-fidelity neural network-based force field (NN-F³) is developed to cover the space of strain states up to material failure and the non-equilibrium, intermediate nature of... -
Phonon promoted charge density wave in topological kagome metal ScV₆Sn₆
Charge density wave (CDW) orders in vanadium-based kagome metals have recently received tremendous attention, yet their origin remains a topic of debate. The discovery of... -
Surface segregation in high-entropy alloys from alchemical machine learning: ...
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,... -
Surface segregation in high-entropy alloys from alchemical machine learning: ...
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,... -
Efficient periodic resolution-of-the-identity Hartree-Fock exchange method wi...
Simulations of condensed matter systems at the hybrid density functional theory (DFT) level pose significant computational challenges. The elevated costs arise from the...