Related papers: An efficient method to calculate the anharmonicity…
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Os and Ru calculated within the quasi-harmonic approximation, including Gruneisen parameters, temperature-dependent lattice parameters, thermal…
We investigate the harmonic and anharmonic contributions to the phonon spectrum of lead telluride, and perform a complete characterization of how the anharmonic effects dominate the phonons in PbTe as temperature increases. This effect is…
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic…
We study the role of anharmonicity at interfaces with an added intermediate layer designed to facilitate interfacial phonon transport. Our results demonstrate that while in the harmonic limit the bridge may lower the conductance due to…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
The self-consisted harmonic approximation (SCHA) allows the computation of free energy of anharmonic crystals considering both quantum and thermal fluctuations. Recently, a stochastic implementation of the SCHA has been developed, tailored…
Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The…
Nonradiative carrier recombination at semiconductor deep centers is of great importance to both fundamental physics and device engineering. In this letter, we provide a revised analysis of K. Huang's original nonradiative multi-phonon (NMP)…
Atomic undercoordination, charge injection, mechanical and thermal activation mediate the properties of a material intrinsically by bond relaxation from one equilibrium to another while the phonon spectrometrics probes the ever-unexpected…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Re and Tc calculated within the quasi-harmonic approximation, including Gr\"uneisen parameters, temperature-dependent lattice parameters,…
The charmonium potential at non-zero temperature has been studied using gauge configurations with anisotropic lattices and 2+1 dynamical flavors of light sea quarks. We use the HAL QCD time-dependent method developed for the study of…
We study a dilute and ultracold Bose gas of interacting atoms by using an effective field theory which takes account finite-range effects of the inter-atomic potential. Within the formalism of functional integration from the grand canonical…
Selftrapping has been traditionally studied on the assumption that quasiparticles interact with harmonic phonons and that this interaction is linear in the displacement of the phonon. To complement recent semiclassical studies of…
One of the noise sources that currently limits gravitational wave (GW) detectors comes from the quantum nature of the light causing uncertain amplitude and phase. Phase uncertainty limits the precision of an interferometric measurement.…
We solve for the finite temperature collective mode dynamics in the Holstein-double exchange problem, using coupled Langevin equations for the phonon and spin variables. We present results in a strongly anharmonic regime, close to a…
Quantum metrology offers an enhanced performance in experiments such as gravitational wave-detection, magnetometry or atomic clocks frequency calibration. The enhancement, however, requires a delicate tuning of relevant quantum features…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…
The close relationship between the noise and the thermoelectric conversion is studied in a quantum dot using a quantum approach based on the non-equilibrium Green function technique. We show that both the figure of merit and the efficiency…