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Charge traps in the semiconductor bulk (bulk charge traps) make it difficult to predict the electric field within wide-bandgap semiconductors. The issue is the daunting number of bulk charge-trap candidates which means the treatment of bulk charge traps is generally qualitative or uses generalized models that do not consider the trap's particular electronic structure. The electric field within a wide-bandgap semiconductor is nonetheless a crucial quantity in determining the operation of semiconductor devices and the performance of solid-state single-photon emitters embedded within the semiconductor devices. In this work we accurately compute the average electric field measured at the location of N$V^-$ charged defects for the substitutional N (N$_\text{C}$) concentration of $n_{\text{N}_\text{C}} \approx 1.41\times10^{18}$ cm$^{-3}$ for the commonly used oxygen-terminated diamond (see [D. A. Broadway $et$ $al$., Nature Electronics 1, 502 (2018)]). We achieve this result by evaluating the leading-order contribution to the electric field far away from the surface, which comes from the N$_\text{C}$ defects that induce the ionization of the N$V^-$. Our results use density-functional theory (DFT) and the principle of band bending. Our work has the potential to aid both in the prediction of the functioning of semiconductor devices and in the prediction and correction of the spectral diffusion that often plagues the optical frequencies of solid-state single-photon emitters upon repeated photoexcitation measurements. Our results for the timescales involved in thermally driven charge transfer also have the potential to aid in investigations of charge dynamics.

Recently there has been much interest in using Group IV elements from the Periodic Table to fabricate and study X$V$ color centers in diamond where X = Si, Ge, Sn, or Pb and $V$ is a carbon vacancy. These Group IV color centers have a number of interesting spin and optical properties which could potentially make them better candidates than N$V^-$ centers for important applications in quantum computing and quantum information processing. Unfortunately, the very same ion implantation process that is required to create these X$V$ color centers in diamond necessarily also produces many carbon vacancies ($V_{\rm C}$) which can form complexes with these color centers ($V_{\rm C}-$X$V$) that can dramatically affect the properties of the isolated X$V$ color centers. The main focus of this work is to use density-functional theory (DFT) to study the thermodynamics and kinetics of the formation of these $V_{\rm C}-$X$V$ complexes and to suggest experimental ways to impede this process such as varying the Fermi level of the host diamond material through chemical doping or applying an external electrical bias. We also include a discussion of how the simple presence of many $V_{\rm C}$ can negatively impact the spin coherence times ($T_2$) of Group IV color centers through the presence of acoustic phonons., 19 pages, 7 figures

It has been shown within density-functional theory that in Mn$_{12}$-acetate there are effects due to disorder by solvent molecules and a coupling between vibrational and electronic degrees of freedom. We calculate the in-plane principal axes of the second-order anisotropy caused by the second effect and compare them with those of the fourth-order anisotropy due to the first effect. We find that the two types of the principal axes are not commensurate with each other, which results in a complete quenching of the tunnel-splitting oscillation as a function of an applied transverse field., Will be presented at MMM conference 2004