Related papers: Raman Tensor Calculation for Magnesium Phthalocyan…
Optical two-dimensional Fourier-transformed (2DFT) spectroscopy is used to study the coherent optical response of potassium vapor in a thin transmission cell. Rephasing and non-rephasing spectra of the D1 and D2 transitions are obtained and…
Metal phthalocyanines, a highly versatile class of aromatic, planar, macrocyclic molecules with a chelated central metal ion, are topical objects of ongoing research and particularly interesting due to their magnetic properties. However,…
Transition metal phthalocyanines (TMPc's) are under intense scrutiny in the field of spintronics, as they may be promising storage devices. The simplicity and cheapness of such molecules increase their commercial potential. There is an…
The scattering matrix of the Schrodinger operator with smooth short-range electric and magnetic potentials is considered. The asymptotic density of the eigenvalues of this scattering matrix in the high energy regime is determined. An…
Mg-IV-N\textsubscript{2} compounds with IV=Si, Ge, Sn are ultra-wide band gap semiconductors with various potential electronic and optoelectronic applications. They share the \textit{Pna}2\textsubscript{1} space group crystal structure.…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
We have performed polarized Raman scattering measurements on WTe$_2$, for which an extremely large positive magnetoresistance has been reported recently. We observe 5 A$_1$ phonon modes and 2 A$_2$ phonon modes out of 33 Raman active modes,…
We calculate magnetic Raman spectra of Heisenberg antiferromagnets on the two-dimensional Penrose lattice. We follow the Shastry-Shraiman formulation of Raman scattering in a strongly correlated Hubbard system and obtain the second- and…
We present a theory of the Raman scattering from the orbital wave excitations in manganese oxides. Two excitation processes of the Raman scattering are proposed. The Raman scattering cross section is formulated by using the pseudospin…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
We examine diffractive proton-proton scattering p p -> p X and photo- and electroproduction of \rho^0 mesons \gamma^(*) p -> \rho^0 X, where X denotes a proton or a final state, into which the proton can go by diffractive dissociation.…
Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…
We calculate the spectral function of the omega meson in nuclear matter at zero temperature by means of the low-density theorem. The omega N forward scattering amplitude is calculated within a unitary coupled-channel effective Lagrangian…
We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups…
We calculate the leading-order perturbative contribution to $\gamma p \to M_{V} p$, with $M_V$ being a $\Phi$ or $J/\Psi$ meson, in the kinematic region of large energy and scattering angle.