The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Pressure is an important thermodynamic parameter, allowing the increase of matter density
by reducing interatomic distances that result in a change of interatomic interactions. In this …

Stoichiometric Eu3+ compounds have recently shown promise for building dense, optically
addressable quantum memory as the cations' long nuclear spin coherence times and …

Defect, doping and particle size play important roles on the optical performance of
nanophosphors. In this study, undoped La 2 Zr 2 O 7 NPs (LZO) displayed multicolor …

Lanthanide sesquioxides are strongly correlated materials characterized by highly localized
unpaired electrons in the f band. Theoretical descriptions based on standard density …

We report a joint experimental and theoretical investigation of the high pressure structural
and vibrational properties of terbium sesquioxide (Tb2O3). Powder X-ray diffraction and …

This work reports a gauge-including projected augmented waves (GIPAW) method study of
the structural and electronic properties of kaolinite (Al 2 Si 2 O 5 (OH) 4). Different …

Periodic density functional theory calculations were performed to study the surface
structures and stabilities of the La2O3 catalyst in CO2 and O2 environments, relevant to the …

Within the density functional theory formalism with the Hubbard correction (DFT+ U) we
explore how the structural, electronic and magnetic properties of nitrogenated holey doped …

We present ab initio calculated electric-field gradient tensors at Cd sites in a set of simple yet
diverse noncubic metals. By combining these predictions with carefully selected published …