Related papers: Density functional theory study of substitutional …
The liquid-to-ordered phase transition in a bilayer system of fermions is studied within the context of a recently proposed density-functional theory [Phys. Rev. A {\bf 92}, 023614 (2015)]. In each two-dimensional layer, the fermions…
Using density-functional theory (DFT) we investigate the incorporation of oxygen directly below the Rh(111) surface. We show that oxygen incorporation will only commence after nearly completion of a dense O adlayer (\theta_tot = 1.0…
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…
We determine and analyze the charge and spin density distributions of nitrogen-vacancy (N-V) center in diamond for both the ground and excited states by \emph{ab initio} supercell calculations. We show that the hyperfine tensor of $^{15}$N…
The ST1 diamond color center was experimentally demonstrated to involve a substitutional oxygen atom (O$_C$) and carbon vacancy (V$_C$), has a spin singlet ground-state, and a metastable electron spin ancilla: a triplet. ST1's structure was…
The nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion, often induced by substitutional nitrogen…
Fermi-surface deformations in strongly correlated metals, in comparison to results from band-structure calculations, are investigated. We show that correlation-induced interband charge transfers in multi-orbital systems may give rise to…
We demonstrate fully three-dimensional and patterned localization of nitrogen-vacancy (NV) centers in diamond with coherence times in excess of 1 ms. Nitrogen {\delta}-doping during CVD diamond growth vertically confines nitrogen to 4 nm…
The fermionic R\'enyi entanglement entropy is studied for causal diamonds in two-dimensional Minkowski spacetime. Choosing the quasi-free state describing the Minkowski vacuum with an ultraviolet regularization, a logarithmically enhanced…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
We apply Dynamical Mean-Field Theory to strongly interacting fermions in an inhomogeneous environment. With the help of this Real-Space Dynamical Mean-Field Theory (R-DMFT) we investigate antiferromagnetic states of repulsively interacting…
The elucidation of the mechanism of Sn$V^-$ formation in diamond is especially important as the Sn$V^-$ color center has the potential to be a superior single-photon emitter when compared to the N$V$ and to other Group IV color centers. The…
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in…
We have quantified substitutional impurity concentrations in synthetic diamond crystals down to sub parts-per-billion levels. The capture lifetimes of electrons and excitons injected by photoexcitation were compared for several samples with…
An obstacle for spin-based quantum sensors is magnetic noise due to proximal spins. However, such a spin cluster surrounding the sensor can become an asset, if it can be controlled. Here, we polarize and readout a cluster of three nitrogen…
A possible mechanism for the resistive switching observed experimentally in Fe/MgO/V/Fe junctions is presented. Ab initio total energy calculations within the local density approximation and pseudopotential theory shows that by moving the…
Extrinsic levels, formation energies, and relaxation geometries are calculated ab initio for oxygen vacancies in alpha-quartz SiO2. The vacancy is found to be thermodynamically stable in the charge states Q=+3, Q=0, Q=--2, and Q=-3. The…
Systems of spins with strong dipolar interactions and controlled dimensionality enable new explorations in quantum sensing and simulation. In this work, we investigate the creation of strong dipolar interactions in a two-dimensional…
We have synthesized an orthorhombic phase of nickel and silicon doped Fe$_{7}$C$_{3}$ at high-pressure and high temperature using a laser-heated diamond anvil cell. The synthesized material is characterized using X-ray diffraction (XRD),…
La$_{3}$Ni$_{2}$O$_{7}$ has garnered widespread interest recently due to its high-temperature superconductivity under pressure, accompanied by charge density wave (CDW) ordering and metal-insulator (MI) transitions in the phase diagram.…