Related papers: First-Principles Lattice Dynamics Method for Stron…
Our ability to resolve new physics effects is, largely, limited by the precision with which we calculate. The calculation of observables in the Standard (or a new physics) Model requires knowledge of associated hadronic contributions. The…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the…
We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evolution. We focus on the temperature-dependent vibrational…
Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb$_3$Sn, or unfavorable neutron scattering…
We performed ab initio lattice-dynamics calculations of frame-cluster dodecaborides ZrB12 and LuB12. As a whole, our calculated phonon frequencies and atom-projected density of states are consistent with the results of available…
The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures are used to describe the disordered alloys, for $x= 1/4,…
We determine the frequency dependence of four independent CdWO$_4$ Cartesian dielectric function tensor elements by generalized spectroscopic ellipsometry within mid-infrared and far-infrared spectral regions. Single crystal surfaces cut…
Lattice Boltzmann simulations have been very successful in simulating liquid-gas and other multi-phase fluid systems. However, the underlying second order analysis of the equation of motion has long been known to be insufficient to…
A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions.…
The paper describes a novel methodology of designing granular phononic crystals for acoustic wave manipulations. A discrete element method is utilized to model the dynamics of a pulse wave propagating through the densely packed assembly of…
Higher-order phonon scatterings beyond fourth order remain largely unexplored despite their potential importance in strongly anharmonic materials at elevated temperatures. We develop a theoretical formalism for first-principles calculation…
We present the first $ab$-$initio$ study of superconductivity in NbTi, the workhorse for many applications. Despite its apparent simplicity, NbTi turns out to be a major challenge for computational superconductivity. In fact, anharmonic…
Nonlinear phononics provides a route to control crystal structures through light-induced phonon excitation. In this study, we apply nonlinear phononics to an iron-based superconductor, LaFeAsO, with the aim of tuning its crystal structure…
Efficient Boltzmann-sampling using first-principles methods is challenging for extended systems due to the steep scaling of electronic structure methods with the system size. Stochastic approaches provide a gentler system-size dependency at…
The breakdown of Hooke's law marks the onset of nonlinear behaviour: when displacements become large, restoring forces weaken and conventional proportionality fails. In quantum materials, intense optical excitation can drive the crystal…
Intense, single-cycle terahertz (THz) pulses offer a promising approach for understanding and controlling the properties of a material on an ultrafast time scale. In particular, resonantly exciting phonons leads to a better understanding of…
Recent developments in materials informatics and artificial intelligence has led to the emergence of foundational energy models for material chemistry, as represented by the suite of MACE-based foundation models, bringing a significant…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
The main purpose of the present paper is to solve the thermodynamic inconsistencies that result when deriving equivalent micropolar models of periodic beam-lattice materials through standard continualization schemes. In fact, this technique…