Insights on the relevance of formalism for strongly correlated Ta electrons probing the nanoscale in oxides: Combined time-differential perturbed angular correlation …
This work presents a combined experimental and ab initio study investigating the relevance
of applying the density-functional theory plus U (DFT+ U) formalism to correctly describe …
of applying the density-functional theory plus U (DFT+ U) formalism to correctly describe …
Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (111In → )111Cd-Doped SnO2 Semiconductor: Ab Initio …
In this paper we investigate the effect of Cd doping at ultralow concentrations in SnO2 both
experimentally, by measuring the temperature dependence of the electric quadrupole …
experimentally, by measuring the temperature dependence of the electric quadrupole …
Density functional study of neutral and anionic AlOn and ScOn with high oxygen content
GL Gutsev, CA Weatherford… - Journal of …, 2011 - Wiley Online Library
The electronic and geometrical structures of neutral and negatively charged AlO5, AlO6,
AlO7, AlO8, AlO9, AlO10, AlO11, AlO12, AlO15, AlO16, and AlO18 along with the …
AlO7, AlO8, AlO9, AlO10, AlO11, AlO12, AlO15, AlO16, and AlO18 along with the …
Insights into the aftereffects phenomenon in solids based on DFT and time-differential perturbed angular correlation studies in -doped tin oxides
Recently, a model based on a combined ab initio/time-differential perturbed γ-γ angular
correlation (TDPAC) study in the In 111 (→ Cd 111)-doped SnO 2 semiconductor was …
correlation (TDPAC) study in the In 111 (→ Cd 111)-doped SnO 2 semiconductor was …
Dynamic hyperfine interactions in 111In (111Cd)-doped ZnO semiconductor: PAC results supported by ab initio calculations
EL Munõz, ME Mercurio, MR Cordeiro… - Physica B: Condensed …, 2012 - Elsevier
In this work, we present results of Time-Differential γ–γ Perturbed-Angular-Correlations
(PAC) experiments performed in 111Cd-doped ZnO semiconductor. The PAC technique has …
(PAC) experiments performed in 111Cd-doped ZnO semiconductor. The PAC technique has …
Preparation of In-doped Y2O3 ceramics through a sol-gel process: Effects on the structural and electronic properties
The Pechini-type sol-gel (PSG) process has been used for the preparation of doped oxides
due to its capability to overcome most of the difficulties that frequently occur by using other …
due to its capability to overcome most of the difficulties that frequently occur by using other …
Local Crystalline Structure of Doped Semiconductor Oxides Characterized by Perturbed Angular Correlations: Experimental and Theoretical Insights
A Burimova, AW Carbonari, NP de Lima… - Crystals, 2022 - mdpi.com
Doping semiconductor oxides with trace amounts of non-native elements can improve their
properties such as bandgap and conductivity. The lack of local techniques makes the …
properties such as bandgap and conductivity. The lack of local techniques makes the …
The GIPAW approach for the study of local structures and the electric field gradients at Cd and Ta impurity sites. Application to doped yttria ceramics
D Richard, AVG Rebaza - Computational Materials Science, 2020 - Elsevier
We report a first-principles study on the structural properties, the electronic structure and the
hyperfine properties of the pure, Cd-, and Ta-doped yttria (Y 2 O 3) using the Gauge …
hyperfine properties of the pure, Cd-, and Ta-doped yttria (Y 2 O 3) using the Gauge …
Electric-field gradients at Ta impurities in Sc2O3 semiconductor
In this work we present an ab initio study of Ta-doped Sc2O3 semiconductor. Calculations
were performed at dilute Ta impurities located at both cationic sites of the host structure …
were performed at dilute Ta impurities located at both cationic sites of the host structure …
Influence of valence of doping element on local electronic and crystal structure in vanadium oxides: Time-Differential Perturbed Angular Correlations spectroscopy at …
A Carbonari, D Lupascu, L Pereira, R dos Santos… - 2018 - cds.cern.ch
Hyperfine interactions probed at different nuclei of implanted ions (acting as dopants) in
vanadium oxides (VO2 and V2O5) will be measured in order to understand, along with first …
vanadium oxides (VO2 and V2O5) will be measured in order to understand, along with first …