Related papers: On the calculation of crystal field parameters usi…
Contribution to thermal conductivity from conduction electron scattering on crystal field magnetic excitations is calculated and analyzed for normal rare-earth inter-metallic paramagnets. It is shown that in temperatures much lower than…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
The displacement field in highly non uniformly strained crystals is obtained by addition of constraints to an iterative phase retrieval algorithm. These constraints include direct space density uniformity and also constraints to the sign…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
In this article, we demonstrate a method for inducing reversible crystal-to-crystal transitions in binary mixtures of soft colloidal particles. Through a controlled decrease of salinity and increasingly dominating electrostatic…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
We present a systematic study of the crystal field interactions in the Li$R$F$_4$, $R$ = Gd, Ho, Er, Tm and Yb, family of rare-earth magnets. Using detailed inelastic neutron scattering measurements we have been able to quantify the…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
This investigation employs a square lattice and Glauber dynamics methodology to probe the effects of diluteness in the crystal-field interaction in a Blume-Capel Ising system under an oscillating magnetic-field. Fourteen different phase…
We present an updated determination of the hadronic vacuum polarization contribution to the running of the electromagnetic coupling $\Delta\alpha_{\mathrm{had}}^{(5)}(-Q^2)$, and of the electroweak mixing angle in the space-like momentum…
We analyze recent measurements [R. Blinc, V. V. Laguta, B. Zalar, M. Itoh and H. Krakauer, J. Phys. : Cond. Mat., v.20, 085204 (2008)] of the electric field gradient on the oxygen site in the perovskites SrTiO3 and BaTiO3, which revealed,…
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
We present a systematic analysis on the basis of ab initio calculations and many-body perturbation theory for clarifying the dominant fluctuation in complex charge-spin-orbital coupled systems. For a tight-binding multiband model obtained…
The optical contrast in a phase change material is concomitant with its structural transition. We connect these two by first recognizing that Friedel oscillations couple electrons propagating in opposite directions and supply an additional…
Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d…
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…
We study various dynamical properties of the weakly pinned Wigner crystal in a high magnetic field. Using a Gaussian variational method we can compute the full frequency and field dependence of the real and imaginary parts of the diagonal…
An electronically variational approach to the calculation of atomic hyperfine structure transition energies under the influence of static external electric fields is presented. The method avoids the calculation of intermediate atomic states…
In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the…