Related papers: Diffusion of muonium and hydrogen in diamond
Optically active defect centers in diamond are of considerable interest, and ab initio calculations have provided valuable insight into the physics of these systems. Candidate structures for the Xe center in diamond, for which little…
Ultra-thin layers of liquids on a surface behave differently from bulk liquids due to liquid-surface interactions. Some examples are significant changes in diffusion properties and the temperature at which the liquid-solid phase transition…
Using classical molecular dynamics simulations, we investigate the mobility of ions in [Bmim][TFSI], a typical room temperature ionic liquid. Analyzing the trajectories of individual cations and anions, we estimate the time that ions spend…
Elemental rhenium exhibiting type-II superconductivity has been previously reported to break time-reversal symmetry in the superconducting state. We have investigated an arc-melted sample of rhenium exhibiting type-I superconductivity. Low…
The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its electronic structure and other properties have not yet been…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
The optical transition linewidth and emission polarization of single nitrogen-vacancy (NV) centers are measured from 5 K to room temperature. Inter-excited state population relaxation is shown to broaden the zero-phonon line and both the…
Two dimensional electronic spectroscopy and transient grating measurements were performed, for the first time, on nitrogen-vacancy centers in diamond. These measurements reveal energy transfer and vibrational pathways with consequences for…
The total momentum of $N$ interacting bosons or fermions in a cube equipped with periodic boundary conditions is a conserved quantity. Its eigenvalues follow a probability distribution, determined by the thermal equilibrium state. While in…
Many natural and technical processes deal with the turbulent mixing and heat transfer in the jet of mutually immiscible liquids, which represent an important class of the modern multiphase systems dynamics. The differential equations for…
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We propose an effcient approach to address these properties via Monte Carlo simulation, using ab-initio…
Using the principles of the ETH - Approach to Quantum Mechanics we study fluorescence and the phenomenon of ``quantum jumps'' in idealized models of atoms coupled to the quantized electromagnetic field. In a limiting regime where the…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…
In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…
Nitrogen vacancy (NV-) color centers in diamond are a prime candidate for use in quantum information devices, owing to their spin-1 ground state, straightforward optical initialization and readout, and long intrinsic coherence times in a…
We theoretically investigate spin decoherence of a single nitrogen-vacancy (NV) center in diamond. Using the spin coherent state P-representation method, coherence evolution of the NV center surrounded by nitrogen electron spins (N) is…
We revisit the color-diffusion algorithm [P. C. Aeberhard et al., Phys. Rev. Lett. 108, 095901 (2012)] in nonequilibrium ab initio molecular dynamics (NE-AIMD), and propose a simple efficient approach for the estimation of monovacancy jump…
We study the formation and decay of electron-hole droplets in diamonds at both low and high temperatures under different excitations by master equations. The calculation reveals that at low temperature the kinetics of the system behaves as…
Analytical equations of state are presented for fluid mercury in metal, nonmetal, and in metal-nonmetal transition states. Equations of state for metal and nonmetal states are simple in form but the complexities of transition state leads to…
Applications of negatively charged nitrogen-vacancy center in diamond exploit the center's unique optical and spin properties, which at ambient temperature, are predominately governed by electron-phonon interactions. Here, we investigate…