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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…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
Diamond is a material that offers potential in numerous device applications. In particular, highly boron doped diamond is attractive due to its superconductivity and high Young's Modulus. The fabrication of stable, low resistance, ohmic…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
The nitrogen-vacancy (NV) center in diamond has been extensively studied in recent years for its remarkable quantum coherence properties that make it an ideal candidate for room temperature quantum computing and quantum sensing schemes.…
When a nematic liquid crystal (LC) is confined on a self-closing spherical shell, topological constraints arise with intriguing consequences that depend critically on how the LC is aligned in the shell. We demonstrate reversible dynamic…
Recent advances in the engineering of diamond surfaces make it possible to stabilize the charge state of 7-30 nanometers deep nitrogen-vacancy (NV) quantum sensors in diamond and to remove the charge noise at the surface principally.…
Understanding the impact of lattice imperfections on nanoscale thermal transport is crucial for diverse applications ranging from thermal management to energy conversion. Grain boundaries (GBs) are ubiquitous defects in polycrystalline…
Cross-plane thermal conductivity in homogeneous transition metal dichalcogenides (TMDs) exhibits a strong dependence on twist angle, originating from atomic reconstruction within moir\'e superlattices. This reconstruction redistributes…
A triangular lattice with onsite Coulomb interaction $U$ present only on one sub-lattice, is periodically driven by electromagnetic field with a frequency $\Omega \gg (t,~U)$ at half filling. In this high frequency limit, the…
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with…
Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We investigate the strain-induced coupling between a nitrogen-vacancy impurity and a resonant vibrational mode of a diamond nanoresonator. We show that under near-resonant laser excitation of the electronic states of the impurity, this…
Over the past thirty years, it has been consistently observed that surface engineering of colloidal nanocrystals (NC) is key to their performance parameters. In the case of lead chalcogenide NCs, for example, replacing thiols with halide…
We report measurement of temperature dependence of phonon spectra in quasi one-dimensional metal cyanides MCN (M=Cu, Ag and Au). Ab initio lattice dynamics calculations have been performed to interpret the phonon-spectra as well as to…
Nitrogen-Vacancy centers in diamond possess an electronic spin resonance that strongly depends on temperature, which makes them efficient temperature sensor with a sensitivity down to a few mK/$\sqrt{\rm Hz}$. However, the high thermal…
We report on the fabrication and characterization of a Fabry-Perot microcavity enclosing a thin diamond membrane at cryogenic temperatures. The cavity is designed to enhance resonant emission of single nitrogen-vacancy centers by allowing…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…