Related papers: Ab initio ligand field approach to determine elect…
The complex dielectric functions of LiNbO$_2$ were determined using optical transmittance and reflectance spectroscopies at room temperature. The measured dielectric function spectra reveal distinct structures at several bandgap energies.…
In this paper, we give an exact analytical solution to the case of neutrinos propagating through multiple non-adiabatic density profiles. The resulting oscillation probability needs to be modelled in 4-dimensional parameter space…
The multi-layer $S={1\over 2}$ square lattice Heisenberg antiferromagnet with up to 6 layers is studied via various series expansions. For the systems with an odd number of coupled planes, the ground-state energy, staggered magnetization,…
We measure the thermodynamic magnetization of a low-disordered, strongly correlated two-dimensional electron system in silicon in perpendicular magnetic fields. A new, parameter-free method is used to directly determine the spectrum…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
For Hill's equation on [0,infinity) we prove new characterizations of the spectral function rho(lambda) and the spectral density function f(lambda) based on analysis involving a companion system of first order differential equations in…
We present a lattice QCD investigation of the $\rho$ resonance using nine $N_f = 2 + 1$ Wilson-Clover ensembles with three lattice spacings and various pion masses ranging from $135$ to $320$ MeV. For each ensemble, a large number of finite…
We calculate the nonlinear magneto-optical response of free-standing fcc (001), (110) and (111) oriented Fe monolayers. The bandstructures are determined from first principles using a full-potential LAPW method with the additional…
This paper presents a simple and effective wideband method for the determination of material properties, such as the complex index of refraction and the complex permittivity and permeability. The method is explicit (non-iterative) and…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
Triatomic cation $^{175}$LuOH$^+$, featuring near-degenerate, opposite-parity $l$-doublets, offers enhanced sensitivity to $\mathcal{P}$- and $\mathcal{T}$-violating interactions. We present \emph{ab initio} calculations of its electronic…
We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…
The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic…
Optical levitation of nanoscale particles has emerged as a platform for precision measurement. Extremely low damping, together with optical interferometric position detection, makes possible exquisite force measurement and promises…
The spin-dependent localized Hartree-Fock (SLHF) density-functional approach is extended to the treatment of the inner-shell excited-state calculation of open-shell atomic systems. In this approach, the electron spin-orbitals in an…
A simple method is proposed for inclusion of inelastic effects (electron absorption) in computations of low-energy electron reflectivity (LEER) spectra. The theoretical spectra are formulated by matching of electron wavefunctions obtained…
In acoustics, ultrasonics and in electromagnetic wave propagation, the crossed medium can be often modelled by a linear invariant filter (LIF) which acts on a wide-sense stationary process. Its complex gain follows the Beer-Lambert law i.e…
The use of electric fields for signalling and control in liquids is widespread, spanning bioelectric activity in cells to electrical manipulation of microstructures in lab-on-a-chip devices. However, an appropriate tool to resolve the…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
The electronic structure of Pr$_{1-x}$Ca$_x$MnO$_3$ has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy…