- An extended computational approach for point|defect equilibria in ...🔍
- [PDF] An extended computational approach for point|defect ...🔍
- Thermal equilibrium concentrations and effects of negatively ...🔍
- Predicting point defect equilibria across oxide hetero|interfaces🔍
- Ab|initio calculation of point defect equilibria during heat treatment🔍
- Point Defect Interactions with Extended Defects in Silicon🔍
- Identifying the ground state structures of point defects in solids🔍
- Study of phase equilibria and defect chemistry of the Cu|Zn|Sn|S ...🔍
An extended computational approach for point|defect equilibria in ...
An extended computational approach for point-defect equilibria in ...
Concentrations of intrinsic and extrinsic point defects in crystalline materials with a bandgap are typically calculated in a constant-μ ...
An extended computational approach for point-defect equilibria in ...
Concentrations of intrinsic and extrinsic point defects in crystalline materials with a bandgap are typically calculated in a constant-μ approach from ...
An extended computational approach for point-defect equilibria in ...
PDF | Concentrations of intrinsic and extrinsic point defects in crystalline materials with a bandgap are typically calculated in a constant- μ approach.
[PDF] An extended computational approach for point-defect ...
Concentrations of intrinsic and extrinsic point defects in crystalline materials with a bandgap are typically calculated in a constant-μ approach from ...
Thermal equilibrium concentrations and effects of negatively ...
... point defect thermal equilibrium concentration decreases as ... An extended computational approach for point-defect equilibria in semiconductor materials.
Predicting point defect equilibria across oxide hetero-interfaces
We present a multi-scale approach to predict equilibrium defect concentrations across oxide/oxide hetero-interfaces.
Ab-initio calculation of point defect equilibria during heat treatment
The detailed experimental literature on diamond allows benchmarking a computational approach for estimating defect equilibria during heat treatments. Such a ...
Point Defect Interactions with Extended Defects in Silicon
The calculations were carried out usingab initio total energy methods. The results show that point defects at an intrinsic stacking fault ...
Identifying the ground state structures of point defects in solids - Nature
Their identification is addressed by combining experimental measurements with theoretical models. The standard modelling approach is, however, ...
Predicting point defect equilibria across oxide hetero-interfaces
... computing defect redistribution ... We present a multi-scale approach to predict equilibrium defect concentrations across oxide/oxide hetero-interfaces.
Study of phase equilibria and defect chemistry of the Cu-Zn-Sn-S ...
For the integration of the first-principles calculations and the CALPHAD method, a sublattice model that can treat perfect lattice sites, isolated point defects ...
[PDF] Equilibrium point defect and charge carrier concentrations in a ...
72 Citations · An extended computational approach for point-defect equilibria in semiconductor materials · Intrinsic point defects and the n - and p -type ...
Equilibrium point defect and charge carrier concentrations in a ...
A concise procedure to determine the self-consistent Fermi energy and defect and carrier concentrations in an extended crystalline system is presented.
PRX Energy 3, 013008 (2024) - Predicting Thermochemical ...
To account for such repulsive defect interactions, we introduce a statistical mechanics approach, defining an expression for the free energy of ...
Predicting Thermochemical Equilibria with Interacting Defects - NREL
gap)–corrected approach beyond DFT (see also Sec. III C). III. COMPUTATIONAL METHODS. A. First-principles calculations. Total energy and defect calculations ...
Ab-initio calculation of point defect equilibria during heat treatment
The method demonstrated predicts the majority of experimental data, such as nitrogen aggregation path leading towards the formation of the B ...
Exploring the Point Defects Induced by Cr, Mn, and O through an Ab ...
The system can be described as an extrinsic Cooper pair, with the defect providing an environment in which a net attraction can develop between ...
Understanding and Computational Modelling of Defects ... - YouTube
... defects in semiconductors (using plane wave DFT with VASP). Given jointly with Joe Willis at the Scanlon Materials Theory Group meeting(s) ...
Intrinsic point-defect equilibria in tetragonal ZrO 2 : Density ...
We present a density functional theory (DFT) framework taking into account the finite temperature effects to quantitatively understand and predict charged ...
Predicting point defect equilibria across oxide hetero-interfaces
This model solves for and preserves the continuity of the electric displacement field throughout the interfacial core zone and the extended ...