相关论文: 3d transition metal impurities in diamond: electro…

Quantum ground states which arise at atomically controlled oxide interfaces provide an opportunity to address key questions in condensed matter physics, including the nature of two-dimensional (2D) metallic behaviour often observed adjacent…

Discovery of superconductivity in the impurity band formed by heavy doping of boron into diamond (C:B) as well as doping of boron into silicon (Si:B) has provided a rout for the possibility of new families of superconducting materials.…

We study the electronic properties of the glide set of dislocations in diamond from first principles using hybrid exchange correlation functionals and find that the atomic-scale dislocation core states give rise to a prototypical…

We present the electronic and magnetic structure calculations of VCl3, VBr3, CrCl3 and CrBr3. The results are obtained by density functional theory with plane wave basis sets. The trihalides generally optimize either in trigonal or…

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…

We investigated the electronic structures of the perovskite-type 4$d$ transition metal oxides Sr$M$O$_3$ ($M$ = Zr, Mo, Ru, and Rh) using their optical conductivity spectra $\sigma (\omega)$. The interband transitions in $\sigma (\omega)$…

We study the low-energy electronic structure of three-dimensional Dirac semimetal, Cd$_3$(As$_{1-x}$P$_x$)$_2$ [$x$ = 0 and 0.34(3)], by employing the angle-resolved photoemission spectroscopy (ARPES). We observe that the bulk Dirac states…

We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…

We describe the structural and electronic properties of graphene doped with substitutional impurities of 4d and 5d transition metals. The binding energy and distances for 4d and 5d metals in graphene show similar trends for the later groups…

Exposure of matter to high energy, heavy ions induces defects along the trajectories of the ions through electronic and nuclear energy loss processes. Defects, including color centers, can recombine or form along latent damage tracks in…

It has been predicted theoretically and found experimentally that magnetic impurities induce localized bound states within the superconducting energy gap, called Yu-Shiba-Rusinov (YSR) states. Combining symmetry analysis with experimental…

Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…

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…

Nitrogen-vacancy center in diamond is a solid state defect qubit with favorable coherence time up to room temperature which could be harnessed in several quantum enhanced sensor and quantum communication applications, and has a potential in…

Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles…

While standard scaling arguments show that a system of non-interacting electrons in two dimensions and in the presence of uncorrelated disorder is insulating, in this work we discuss the case where inter-impurity correlations are included.…

The ultra-wide bandgap of diamond distinguishes it from other semiconductors, in that all known defects have deep energy levels that are inactive at room temperature. Here, we present the effect of deep defects on the mechanical energy…

The negatively charged nitrogen-vacancy center in diamond is a prototype photoluminescent point defect spin qubit with promising quantum technology applications, enabled by its efficient optical spin polarization and readout. Its low-lying…

Although chemical vapor deposition (CVD) is one of the preferred routes to synthetic diamond crystals, a full knowledge of the point defects produced during growth is still incomplete. Here we exploit the charge and spin properties of…

Using first-principles density functional theory calculations, combined with a topological analysis, we have investigated the electronic properties of $Cd_3As_2$ and $Na_3Bi$ Dirac topological semimetals doped with non-magnetic and magnetic…