Related papers: A path-integral molecular dynamics simulation of d…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
The femtosecond optical pump-probe technique was used to study dynamics of photoexcited electrons and coherent optical phonons in transition metals Zn and Cd as a function of temperature and excitation level. The optical response in time…
The phonon-assisted sticking rate of slow moving atoms impinging on an elastic membrane at nonzero temperature is studied analytically using a model with linear atom-phonon interactions, valid in the weak coupling regime. A perturbative…
Spin impurities in diamond have emerged as a promising building block in a wide range of solid-state-based quantum technologies. The negatively charged silicon-vacancy centre combines the advantages of its high-quality photonic properties…
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
We investigate the transient effects occurring in a molecular quantum dot described by an Anderson-Holstein Hamiltonian which is instantly coupled to two fermionic leads biased by a finite voltage. In the limit of weak electron-phonon…
Entanglement is the central yet fleeting phenomena of quantum physics. Once being considered a peculiar counter-intuitive property of quantum theory it has developed into the most central element of quantum technology providing speed up to…
We demonstrate a technique for precision sensing of temperature or the magnetic field by simultaneously driving two hyperfine transitions involving distinct electronic states of the nitrogen-vacancy center in diamond. Frequency modulation…
Significant attention has been recently focused on the realization of high precision nano-thermometry using the spin-resonance temperature shift of the negatively charged nitrogen-vacancy (NV-) center in diamond. However, the precise…
The ultra-wide bandgap of diamond distinguishes it from other semiconductors, in that all known defects have deep energy levels that are inactive at room temperature. Here, we present the effect of deep defects on the mechanical energy…
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…
Nitrogen-vacancy centers in diamond allow measurement of environment properties such as temperature, magnetic and electric fields at nanoscale level, of utmost relevance for several research fields, ranging from nanotechnologies to…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
With the ever-increasing sophistication of codes, the verification of the implementation of advanced theoretical formalisms becomes critical. In particular, cross comparison between different codes provides a strong hint in favor of the…
The electronic structure, lattice dynamics, and electron-phonon coupling of the boron-doped diamond are investigated using the density functional supercell method. Our results indicate the boron-doped diamond is a phonon mediated…
Pentadiamond is a recently proposed new carbon allotrope consisting of a network of pentagonal rings where both sp$^2$ and sp$^3$ hybridization are present. In this work we investigated the mechanical and electronic properties, as well as,…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first…