Related papers: Phonon Life-times from first principles self consi…

In the present work, we have performed the phonon dispersion calculations of body-centered cubic Vanadium (V) and Niobium (Nb) with the supercell approach using different supercell size. Using DFT method, the calculated phonon spectra of V…

The self-consistent model, developed previously to describe phonon coupling (PC) effects in magnetic moments of odd magic and semi-magic nuclei, is extended to quadrupole moments. It is based on the theory of finite Fermi systems with the…

We study the mutual coupling of spin fluctuations and lattice vibrations in paramagnetic CrN by combining atomistic spin dynamics and ab initio molecular dynamics. The two degrees of freedom are dynamically coupled leading to non-adiabatic…

We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states below Fermi level contribute to the…

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.…

Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…

The search for fractionalization in quantum spin liquids largely relies on their decoupling with the environment. However, the spin-lattice interaction is inevitable in a real setting. While the Majorana fermion evades a strong decay due to…

In this paper we revisit the onset of the instability of the solid state in classical systems within self-consistent phonon theory (SCPT). Spanning the whole phase diagram versus volume and versus pressure, we identify two different kinds…

Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…

We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the volume and the bulk modulus in equilibrium at finite…

Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…

The Born effective charges of component atoms and phonon spectra of a tetrahedrally coordinated crystalline ice are calculated from the first principles method based on density functional theory within the generalized gradient approximation…

In a two-part publication, we propose and analyze a formal foundation for practical calculations of vibrational mode lifetimes in solids. The approach is based on a recursion method analysis of the Liouvillian. In the first part, we derived…

A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.

Understanding thermal transport in 2D materials and especially in graphene is a key challenge for the design of heat management and energy conversion devices. The high sensitivity of measured transport properties to structural defects,…

Using ultrafast optical pump-probe spectroscopy, we study the relaxation dynamics of hot optical phonons in few-layer and multi-layer graphene films grown by epitaxy on silicon carbide substrates and by chemical vapor deposition on nickel…

First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…

The effect of the electron-phonon interaction on magnetization relaxation is studied within the framework of first-principles scattering theory for Fe, Co, and Ni by displacing atoms in the scattering region randomly with a thermal…

The electron spin decay lifetime in materials can be characterized by relaxation (T1) and irreversible (T2) and reversible (T2*) decoherence processes. Their interplay leads to a complex dependence of spin relaxation times on the direction…

We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…