相关论文: First principles theory of the EPR g-tensor in sol…

Various defects in ZnO, focused on substitutional N$_O$ and N$_2$ in various sites, O-site, interstitial and Zn-site are studied using first-principles calculations with the goal of understanding the electron paramagnetic resonance (EPR)…

We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance (EPR) $g$-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute $g$-tensors for the…

Although the role of the electron paramagnetic resonance (EPR) g-tensor and hyperfine coupling tensor in the EPR effective spin Hamiltonian is discussed extensively in many textbooks, certain aspects of the theory are missing. In this text…

A computational study of the electron paramagnetic resonance (EPR) $g$-tensors and hyperfine tensors in Mg and Zn doped $\beta$-Ga$_2$O$_3$ is presented. While Mg has been found previously to prefer the octahedral site, we find here that Zn…

Electron paramagnetic resonance (EPR) is a valuable tool for physics, chemistry, biology and medicine, providing complementary spectroscopic information to NMR. It has long been known that EPR at high magnetic fields offers greater spectral…

Electron paramagnetic resonance (EPR) can provide unique insight into the chemical structure and magnetic properties of dopants in oxide and semiconducting materials that are of interest for applications in electronics, catalysis, and…

We present general expressions for the magnetic transition rates in beam Electron Paramagnetic Resonance (EPR) experiments of anisotropic spin systems in the solid state. The expressions apply to general spin centers and arbitrary…

Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces, which are commonly expressed as gyromagnetic $g$ factors. We develop an efficient first-principles methodology based on density-functional…

We report on terahertz (THz) electron paramagnetic resonance generalized spectroscopic ellipsometry (THz-EPR-GSE). Measurements of the field and frequency dependencies of the magnetic response due to the spin transitions associated with the…

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…

We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

Electron-positron momentum distributions measured by the coincidence Doppler broadening method can be used in the chemical analysis of the annihilation environment, typically a vacancy-impurity complex in a solid. In the present work, we…

The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging…

Suggested non-linear, non-gauge modification of the Maxwell theory of electromagnetism based on correlation between electromagnetic potential, $A_a$, and metric, $g_{ab}$, such that tensor $G_{ab} = g_{ab} - l^2{A}_a{A}_b$ represents…

A simple theory for the leading-order correction g_1(r) to the structure of a hard-sphere liquid with discrete (e.g. square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively…

Multifrequency pulsed electron paramagnetic resonance (EPR) spectroscopy using S-, X-, Q- and W-Band frequencies (3.6, 9.7, 34, and 94 GHz, respectively) was employed to study paramagnetic coordination defects in undoped hydrogenated…

The electron paramagnetic resonance (EPR) parameters ($g$ factors $g_{i}$ and the hyperfine structure constants ${{A}}_{{i}}$, ${i} = {x}, {y}, {z}$) are interpreted by using the perturbation formulae for a $3{d}^{9}$ ion in rhombically…

In a recent Letter, Bernauer, et al. present fits to the proton electromagnetic form factors, GEp(Q^2) and GMp(Q^2), along with extracted proton charge and magnetization radii based on large set of new, high statistical precision (<0.2%)…