Research paper
Computational DFTTheoreticalIdentifying the ground state structures of point defects in solids
Irea Mosquera-Lois, Seán R. Kavanagh, Aron Walsh, David O. Scanlon
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Each sample groups how it was prepared, characterized, and measured. Click a card to expand.
1 property
4 properties
1 property
No measurements recorded
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Relative Defect Energy | Te dimer (ground state) | 0eV | — | |||
| Defect Concentration Change | predicted concentration enhancement | ~21 orders of magnitude increase | — | |||
| Relative Defect Energy | DX-CCB-α relative to ground state | 0.3eV | — | |||
| Relative Defect Energy | DX-CCB-β relative to ground state | 0.3eV | — | |||
| Relative Defect Energy | DX-BB relative to ground state | 0.44eV | — | |||
| Activation Energy | barrier between DX-CCB-α and DX-CCB-β | 0.025eV | — |
Related documents with shared materials, methods, properties, or citations.
On the effect of electronic stopping in molecular dynamics simulations of collision cascades in Gallium Arsenide
Predicting the Thermal Behavior of Semiconductor Defects with Equivariant Neural Networks
Computational study of III-V direct-gap semiconductors for thermoradiative cell applications
Real-space methods for ab initio modeling of surfaces and interfaces under external potential bias
Temperature-transferable tight-binding model using a hybrid-orbital basis
Each sample groups how it was prepared, characterized, and measured. Click a card to expand.
1 property
4 properties
1 property
No measurements recorded
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Relative Defect Energy | Te dimer (ground state) | 0eV | — | |||
| Defect Concentration Change | predicted concentration enhancement | ~21 orders of magnitude increase | — | |||
| Relative Defect Energy | DX-CCB-α relative to ground state | 0.3eV | — | |||
| Relative Defect Energy | DX-CCB-β relative to ground state | 0.3eV | — | |||
| Relative Defect Energy | DX-BB relative to ground state | 0.44eV | — | |||
| Activation Energy | barrier between DX-CCB-α and DX-CCB-β | 0.025eV | — |
Related documents with shared materials, methods, properties, or citations.
On the effect of electronic stopping in molecular dynamics simulations of collision cascades in Gallium Arsenide
Predicting the Thermal Behavior of Semiconductor Defects with Equivariant Neural Networks
Computational study of III-V direct-gap semiconductors for thermoradiative cell applications
Real-space methods for ab initio modeling of surfaces and interfaces under external potential bias
Temperature-transferable tight-binding model using a hybrid-orbital basis
Each sample groups how it was prepared, characterized, and measured. Click a card to expand.
1 property
4 properties
1 property
No measurements recorded
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Relative Defect Energy | Te dimer (ground state) | 0eV | — | |||
| Defect Concentration Change | predicted concentration enhancement | ~21 orders of magnitude increase | — | |||
| Relative Defect Energy | DX-CCB-α relative to ground state | 0.3eV | — | |||
| Relative Defect Energy | DX-CCB-β relative to ground state | 0.3eV | — | |||
| Relative Defect Energy | DX-BB relative to ground state | 0.44eV | — | |||
| Activation Energy | barrier between DX-CCB-α and DX-CCB-β | 0.025eV | — |
Related documents with shared materials, methods, properties, or citations.
On the effect of electronic stopping in molecular dynamics simulations of collision cascades in Gallium Arsenide
Predicting the Thermal Behavior of Semiconductor Defects with Equivariant Neural Networks
Computational study of III-V direct-gap semiconductors for thermoradiative cell applications
Real-space methods for ab initio modeling of surfaces and interfaces under external potential bias
Temperature-transferable tight-binding model using a hybrid-orbital basis
Each sample groups how it was prepared, characterized, and measured. Click a card to expand.
1 property
4 properties
1 property
No measurements recorded
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Relative Defect Energy | Te dimer (ground state) | 0eV | — | |||
| Defect Concentration Change | predicted concentration enhancement | ~21 orders of magnitude increase | — | |||
| Relative Defect Energy | DX-CCB-α relative to ground state | 0.3eV | — | |||
| Relative Defect Energy | DX-CCB-β relative to ground state | 0.3eV | — | |||
| Relative Defect Energy | DX-BB relative to ground state | 0.44eV | — | |||
| Activation Energy | barrier between DX-CCB-α and DX-CCB-β | 0.025eV | — |
Related documents with shared materials, methods, properties, or citations.
On the effect of electronic stopping in molecular dynamics simulations of collision cascades in Gallium Arsenide
Predicting the Thermal Behavior of Semiconductor Defects with Equivariant Neural Networks
Computational study of III-V direct-gap semiconductors for thermoradiative cell applications
Real-space methods for ab initio modeling of surfaces and interfaces under external potential bias
Temperature-transferable tight-binding model using a hybrid-orbital basis