Related papers: First principles phonon calculations in materials …
Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fr\"ohlich term can be included in current…
First principles calculation supports the occurence of a phonon anomaly along [211] in Ni$_2$FeGa that was observed experimentally for the first time as structural modulations along [211] direction. Fermi surface scans have been performed…
The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equation, has gained increasing popularity. In this…
Phonon lifetimes are a key component of quasiparticle theories of transport, yet first-principles lifetimes are rarely directly compared to inelastic neutron scattering (INS) results. Existing comparisons show discrepancies even at…
Advancement in quantum information and quantum technologies has ushered in a new era of technological revolution in large scale atomistic simulation and efficient system on a chip device fabrication. This has led to innovative ways of…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
We present Phonon Unfolding, a Fortran90 program for unfolding phonon dispersions. It unfolds phonon dispersions by using a generalized projection algorithm, which can be used to any kind of atomic systems in principle. Thus our present…
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrations (phonons) limit the length scale for magnon transport.…
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding…
I provide a pedagogical introduction to the notion of pseudomomentum for waves in a medium, and show how changes in pseudomomentum may sometimes be used to compute real forces. I then explain how these ideas apply to sound waves in a fluid.…
The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structural dynamics and can be straightforwardly derived from the…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
The rise of foundation models -- large, pretrained machine learning models that can be finetuned to a variety of tasks -- has revolutionized the fields of natural language processing and computer vision. In high-energy physics, the question…
A method of a consistent consideration of the phonon contributions to mass and gap operators in non-magic nuclei is developed in the so-called g^2 approximation, where g is the low-lying phonon creation amplitude. It includes simultaneous…
Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of…
Circularly polarized phonons, characterized by nonzero angular momenta and magnetic moments, have attracted extensive attention. However, a long-standing critical issue in this field is the lack of an approach to accurately calculate phonon…