Related papers: Comments on 'Phonon and magnetic structure in {\de…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
Hyperfine spectroscopy of positronium formed in the presence of a static magnetic field is considered. Generalising the situation hitherto developed in the literature, the magnetic field is not assumed to be parallel to the momentum of…
By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state and electronic structure have been investigated for plutonium in \delta and \alpha phases and for Pu compounds: PuN, PuCoGa5, PuRh2, PuSi2, PuTe, and PuSb. For metallic…
Uranium and plutonium's 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (eg. the six different allotropes of…
In their work, Yan et al. [Phys. Rev. B 88, 121403 (2013)] employing density functional perturbation theory (DFPT) calculations, demonstrate that silicene and germanene show weaker Kohn anomalies in the $\Gamma$-$E_g$ and $K$-$A_1$ phonon…
We predict a double-resonant feature in the magnetic field dependence of the phonon-mediated longitudinal conductivity $\sigma_{xx}$ of a two-subband quasi-two-dimensional electron system in a quantizing magnetic field. The two sharp peaks…
Electron- and phonon spectral functions of the one-dimensional, spinless-fermion Holstein model at half filling are calculated in the four distinct regimes of the phase diagram, corresponding to an attractive or repulsive Luttinger liquid…
First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…
Electron and phonon spectra dynamics, as well as features of structural transitions and melting of sodium under pressure within range 0 to 100 GPa are investigated. Electron and phonon spectra of crystal sodium are calculated ab initio…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
The deuteron ``D'' is the simplest nucleus with the spin S=1, therefore its electromagnetic structure is completely described by three different, the charge $G_C(t)$, magnetic $G_M(t)$ and quadrupole $G_Q(t)$ form factors, where $t=-q^2$ is…
We report the results of inelastic neutron scattering investigation on the model antiferromagnet CoF$_2$ by time-of-flight neutron spectroscopy. We measured the details of the scattering function $S(Q,\omega)$ as a function of temperature…
We discuss the recent data on the electric proton form factor, obtained at JLab, which show a spectacular deviation from the commonly assumed dipole behavior. We discuss the implication of these results on the deuteron structure and on the…
We show that quasi-elastic inclusive scattering data on light nuclei for medium Q^2 furnish information on $G_M^n$, whereas the deep-inelastic region for large $Q^2$ provides the Structure Function $F_2^n(x,Q^2)$. Common to the two…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…
Antiferromagnetic L1$_{0}$-type MnPt is a material with relatively simple crystal and magnetic structure, recently attracting interest due to its high N{\'{e}}el temperature and wide usage as a pinning layer in magnetic devices. While it is…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
I summarize Density Functional Theory (DFT) in a language familiar to quantum field theorists, and introduce several apparently novel ideas for constructing {\it systematic} approximations for the density functional. I also note that, at…