Related papers: Hydrogen and muonium in diamond: A path-integral m…
We assess the partition function and ionization degree of magnetized hydrogen atoms at thermodynamic equilibrium for a wide range of field intensities, $B\approx 10^5$-$10^{12}$~G. Evaluations include fitting formulae for an arbitrary…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
Dynamic nuclear polarization via contact with electronic spins has emerged as an attractive route to enhance the sensitivity of nuclear magnetic resonance (NMR) beyond the traditional limits imposed by magnetic field strength and…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
In systems above one dimension a continuously degenerate minimum of the single particle dispersion is realized due to one or a combination of system-parameters such as lattice structure, isotropic spin-orbit coupling, and interactions. A…
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…
Surface electronic properties of undoped hydrogen terminated diamond covered with adsorbates or in electrolyte solutions are summarized. The formation of a conductive layer at the surface of diamond is discussed based on Hall effect,…
Understanding the effect of vibrations on the relaxation process of individual spins is crucial for implementing nano systems for quantum information and quantum metrology applications. In this work, we present a theoretical microscopic…
Control of the crystalline orientation of nitrogen-vacancy (NV) defects in diamond is here demonstrated by tuning the temperature of chemical vapor deposition (CVD) growth on a (113)-oriented diamond substrate. We show that preferential…
We study experimentally and theoretically a dense ensemble of negatively charged nitrogen-vacancy centers in diamond coupled to a high $Q$ superconducting coplanar waveguide cavity mode at low temperature. The nitrogen-vacancy centers are…
We implement manifestly microscopic many-body methods to study the dynamics of atomic impurities in a host quantum fluid, specifically $^4$He. Our investigations are motivated by experiments of muonium atoms within $^4$He with the goal of…
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…
First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities have small formation energies in the substitutional or double…
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis of the reactions involving…
The insulator-to-metal transition in dense fluid hydrogen is an essential phenomenon to understand gas giant planetary interiors and the physical and chemical behavior of highly compressed condensed matter. Using fast laser spectroscopy…
Diamond's exceptional properties make it highly suited for applications in challenging radiation environments. Understanding radiation-induced damage in diamond is crucial for enabling its practical applications and advancing materials…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Cavity-optomechanical systems realized in single-crystal diamond are poised to benefit from its extraordinary material properties, including low mechanical dissipation and a wide optical transparency window. Diamond is also rich in…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…