[HTML][HTML] Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces
We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001)
surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 …
surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 …
High-pressure phase transitions and compressibility of wolframite-type tungstates
J Ruiz-Fuertes, S López-Moreno… - Journal of Applied …, 2010 - pubs.aip.org
This paper reports an investigation on the phase diagram and compressibility of wolframite-
type tungstates by means of x-ray powder diffraction and absorption in a diamond-anvil cell …
type tungstates by means of x-ray powder diffraction and absorption in a diamond-anvil cell …
Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4
The electronic, structural and phonon properties of antiferromagnetic triclinic CuWO4 have
been studied using the first-principles spin-polarized linear combination of atomic orbital …
been studied using the first-principles spin-polarized linear combination of atomic orbital …
XANES study of rhenium oxide compounds at the and absorption edges
A Tougerti, S Cristol, E Berrier, V Briois… - Physical Review B …, 2012 - APS
We report on the study of a set of rhenium oxide reference compounds (NH 4 ReO 4, NaReO
4, ReO 3, ReO 2, and Re 2 O 7) using x-ray-absorption near-edge structure. The parallel use …
4, ReO 3, ReO 2, and Re 2 O 7) using x-ray-absorption near-edge structure. The parallel use …
First-principles LCAO study of phonons in NiWO4
The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO4
have been studied using first-principles spin-polarized LCAO calculations based on the …
have been studied using first-principles spin-polarized LCAO calculations based on the …
Luminescence and energy transfer mechanisms in CaWO4 single crystals
The processes of the excitation energy transfer to the emission centers have been
investigated for calcium tungstate crystals taking into account features of the electronic …
investigated for calcium tungstate crystals taking into account features of the electronic …
Theoretical study of electronic and optical properties of the scheelite MWO4 (M= Ca, Sr or Ba) compounds by applying the modified Becke-Johnson exchange …
The calculations based on density functional theory (DFT) have been employed to study
electronic and optical properties of the MWO 4 (M= Ca, Sr or Ba) compounds with scheelite …
electronic and optical properties of the MWO 4 (M= Ca, Sr or Ba) compounds with scheelite …
Synthesis, characterization and optical properties of nanostructured ZnWO4
The ZnWO 4 nanorods were fabricated by template-free hydrothermal route and
characterized by X-ray diffraction, scanning electron microscopy, Raman, fluorescence and …
characterized by X-ray diffraction, scanning electron microscopy, Raman, fluorescence and …
Ab-initio studies of the electronic and optical properties of ZnWO4 and CdWO4 single crystals
Two technologically important materials–cadmium tungstate CdWO4 and zinc tungstate
ZnWO4–are studied in details using the plane wave based first-principles calculations. The …
ZnWO4–are studied in details using the plane wave based first-principles calculations. The …
Unraveling the Structure and Properties of Layered and Mixed ReO3–WO3 Thin Films Deposited by Reactive DC Magnetron Sputtering
Tungsten trioxide (WO3) is a well-known electrochromic material with a wide band gap,
while rhenium trioxide (ReO3) is a “covalent metal” with an electrical conductivity …
while rhenium trioxide (ReO3) is a “covalent metal” with an electrical conductivity …