First-Principles Prediction of κ-Ga2O3:N Ferromagnetism
W Feng, X Chen, J Liang, G Wang… - The Journal of Physical …, 2024 - ACS Publications
Dilute magnetic semiconductors (DMSs) have attracted widespread interest due to their
potential applications in data storage and spintronics. However, there is no relevant report …
potential applications in data storage and spintronics. However, there is no relevant report …
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 …
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 …
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 …
Substitutional Ta-doping in Y2O3 semiconductor by sol-gel synthesis: experimental and theoretical studies
D Richard, M Rentería… - … Science and Technology, 2017 - iopscience.iop.org
The Pechini sol-gel method has been employed for the synthesis of pure and (181 Hf→) 181
Ta-doped Y 2 O 3 nanopowders. We performed a structural characterization from the micro …
Ta-doped Y 2 O 3 nanopowders. We performed a structural characterization from the micro …
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 …
Hyperfine interactions and diffusion of Cd in TiO2 (rutile)
In the current work, we present an investigation of the electronic and defect structure in (TiO
2) rutile monocrystals by virtue of time differential perturbed angular γ-γ correlation …
2) rutile monocrystals by virtue of time differential perturbed angular γ-γ correlation …
Electric field gradient study on pure and Cd-doped In (111) surfaces: Correlation between experiments at the atomic scale and first-principles calculations
We present a complete all-electron density functional theory/ab initio study of structural and
electronic properties at pure In (111) and Cd-doped In (111) surfaces, enabling a deep …
electronic properties at pure In (111) and Cd-doped In (111) surfaces, enabling a deep …