31 datasets found

The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology....

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture...

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO₃ using Hubbard-corrected density-functional theory. By employing density-functional...

Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP),...

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...

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...

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...

Recent neutron-diffraction experiments in honeycomb CrI₃ quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence...

We have begun an experimental program to investigate the denaturing of DNA, using scattering techniques, to test statistical mechanical models for the moelcule. It is believed...

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Two different heat-transport mechanisms are discussed in solids: in crystals, heat carriers propagate and scatter like particles, as described by Peierls' formulation of...