Related papers: Raman Tensor Calculation for Magnesium Phthalocyan…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
We calculate the intensities and angular distributions of positive and negative muons produced by atmospheric neutrinos. We comment on some sources of uncertainty in the charge ratio. We also draw attention to a potentially interesting…
We show that some NRQCD colour-octet matrix elements can be written in terms of (derivatives of) wave functions at the origin and non-perturbative universal constants once the factorization between the soft and ultrasoft scale is achieved…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…
Raman scattering is an excellent method for simultaneously determining the dynamics of lattice, spin, and charge degrees of freedom. Furthermore, polarization selection rules in Raman scattering enable momentum-resolved quasiparticle…
A method to extract primary $\gamma$-ray spectra from particle-$\gamma$ coincidences at excitation energies up to the neutron binding energy is described. From these spectra, the level density and $\gamma$-ray strength function can be…
The Raman spectrum and particularly the Raman scattering intensities of monoclinic $\beta\text{-Ga}_2\text{O}_3$ are investigated by experiment and theory. The low symmetry of $\beta\text{-Ga}_2\text{O}_3$ results in a complex dependence of…
This thesis is devoted to ab initio calculations of ground and excited state properties of different systems within density functional theory and time dependent density functional theory. From the numerical point of view we implemented an…
Experimentally, Raman continuum for $A_g$ and $B_g$ geometry exhibits peaks far apart from each other (about 80 to 150 $\rm cm^{-1}$) in frequency. The former is insensitive to doping over a small range where $T_c$ does not vary much…
Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ is one of the simplest representatives of the class of lead relaxors and often serves as a model system for more complicated compounds. In this paper we analyse both polarized and depolarized Raman scattering…
High precision vector and tensor analyzing powers of elastic deuteron-proton d+p scattering have been measured at intermediate energies to investigate effects of three-nucleon forces (3NF). Angular distribution in the range of 70-120 degree…
We examine diffractive proton-proton scattering. Using a functional integral approach we derive the scattering amplitudes, which are governed by the expectation value of lightlike Wegner-Wilson loops. This expectation value is then…
Neutron scattering experiments at the magnetic vacancy percolation threshold concentration, x_v, using the random-field Ising crystal Fe(0.76)Zn(0.24)F2, show stability of the transition to long-range order up to fields H=6.5 T. The…
We trap absorbing micro-particles in air by photophoretic forces generated using a single loosely focused Gaussian trapping beam. We measure a component of the radial Brownian motion of a trapped particle cluster and determine the power…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
Recent advances in revealing intrinsic magnetism in two-dimensional (2D) materials have highlighted their potential for future spintronic applications, driven by their novel physical properties, promising for future spintronic devices. In…
In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation…
Explicit incorporation of magnetic degrees of freedom in machine-learning interatomic potentials (magnetic MLIPs) plays a crucial role in the correct description of magnetic materials and their properties. An important ingredient for…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…