相关论文: First-principles Calculation of the Temperature-de…
Revealing the properties of single spin defects in solids is essential for quantum applications based on solid-state systems. However, it is intractable to investigate the temperature-dependent properties of single defects, due to the low…
From ultraviolet to mid-infrared region, light-matter interaction mechanisms in semiconductors progressively shift from electronic transitions to phononic resonances and are affected by temperature. Here, we present a parallel…
The negatively charged boron-vacancy center ($\mathrm{V}_{\mathrm{B}}^-$) in hexagonal boron nitride (hBN) has recently emerged as a highly promising quantum sensor. Compared to the nitrogen-vacancy (NV) center in diamond, the change with…
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…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
We present a fully first-principles method for superconducting thin films. The layer dependent phonon spectrum is calculated to determine the layer dependence of the electron-phonon coupling for such systems, which is coupled to the…
Spin qubits have proven to be a feasible candidate for quantum computation, and some realizations of spin qubits already benefit from advanced device manufacturing in the semiconductor industry. Compared to superconducting platforms, spin…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenberg model, magnetic exchange coupling parameters widely used…
We analyze the temperature dependence of the electron spin resonance linewidth above the critical region in exchange-coupled magnetic insulators. The focus is on separating the contributions to the linewidth from spin-spin interactions,…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
We measure electron and nuclear spin transition frequencies in the ground state of nitrogen-vacancy (NV) centers in diamond for two nitrogen isotopes ($^{14}\mathrm{NV}$ and $^{15}\mathrm{NV}$) over temperatures ranging from 77 K to 400 K.…
The full realization of spin qubits for quantum technologies relies on the ability to control and design the formation processes of spin defects in semiconductors and insulators. We present a computational protocol to investigate the…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
The temperature-dependent electron spin relaxation of positively charged excitons in a single InAs quantum dot (QD) was measured by time-resolved photoluminescence spectroscopy at zero applied magnetic fields. The experimental results show…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
We consider interaction effects in quantum point contacts on the first quantization plateau, taking into account all non momentum-conserving processes. We compute low-temperature linear and non-linear conductance, shot noise, and…
A large fraction of quantum science and technology requires low-temperature environments such as those afforded by dilution refrigerators. In these cryogenic environments, accurate thermometry can be difficult to implement, expensive, and…
Quantum emitters in hexagonal boron nitride (hBN) that exhibit optically detected magnetic resonance (ODMR) signatures have recently garnered significant attention as an emerging solid-state platform for quantum technologies. However, the…
Nuclear spin ensembles in diamond are promising candidates for quantum sensing applications, including rotation sensing. Here we perform a characterization of the optically detected nuclear-spin transitions associated with the 14N nuclear…