Ions in crystals: the topology of the electron density in ionic materials. IV. The danburite (CaB2Si2O8) case and the occurrence of oxide-oxide bond paths in crystals. [PDF]
, 2003 We have obtained the electron density of danburite by means of ab initio Perturbed Ion (aiPI) quantum mechanical calculations and fully characterized its topological features, as required for the analysis of crystal bonding in the light of Bader’s atoms ...
Costales Castro, María Aurora +3 more
core +2 more sources
Optical nonlinearities of small polarons in lithium niobate [PDF]
, 2015 An overview of optical nonlinearities of small bound polarons is given, which can occur in the congruently melting composition of LiNbO3. Such polarons decisively influence the linear and nonlinear optical performance of this material that is important ...
Badorreck, Holger +2 more
core +1 more source
All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe [PDF]
, 2005 We report all-electron variational and diffusion quantum Monte Carlo (VMC and DMC) calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow wave functions with Hartree-Fock single-particle orbitals.
A. Ma +4 more
core +2 more sources
Accurate Ab Initio Quantum Mechanics Simulations of Bi_2Se_3 and Bi_2Te_3 Topological Insulator Surfaces [PDF]
, 2015 It has been established experimentally that Bi_2Te_3 and Bi_2Se_3 are topological insulators, with zero band gap surface states exhibiting linear dispersion at the Fermi energy.
Crowley, Jason M. +2 more
core +1 more source
Combining Raman Spectroscopy, DFT Calculations, and Atomic Force Microscopy in the Study of Clinker Materials. [PDF]
Materials (Basel), 2021 Mohaček-Grošev V +2 more
europepmc +1 more source
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry. [PDF]
J Chem Theory Comput, 2023 Erba A +14 more
europepmc +1 more source
Chlorine adsorption on the Cu(111) surface
, 1999 We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly preferred over that at the hcp hollow.
Boettger +32 more
core +3 more sources
Metal-insulator and magnetic transition of NiO at high pressures
, 2004 Published ...
A. Fujimori +27 more
core +1 more source
, 2004 Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J. Chem. Phys. {\
Abramowitz M. +4 more
core +1 more source
Oxygen disorder in ice probed by X-ray Compton scattering
, 2011 We use electron momentum density in ice as a tool to quantify order-disorder transitions by comparing Compton profiles differences of ice VI, VII, VIII and XII with respect to ice Ih.
A. Shukla +11 more
core +5 more sources