Research output per year
Research output per year
Description
Calculations of the electronic and magnetic properties of the cation vacancy defect in m-HfO2. This dataset contains the following:
Hf vacancies:
Coordinates (POSCAR) and example input files for calculations of Hf vacancies in all charge states and at all three levels of theory (CON, GGA and HSE)
Hole diffuse:
Coordinates for the structure of the Hf vacancy with a hole that has diffused
away from the vacancy.
Magnetic:
Structures for FM and AF configurations of Hf vacancies arranged in the [001] and [100] directions.
Hf vacancies:
Coordinates (POSCAR) and example input files for calculations of Hf vacancies in all charge states and at all three levels of theory (CON, GGA and HSE)
Hole diffuse:
Coordinates for the structure of the Hf vacancy with a hole that has diffused
away from the vacancy.
Magnetic:
Structures for FM and AF configurations of Hf vacancies arranged in the [001] and [100] directions.
| Date made available | 30 Oct 2015 |
|---|---|
| Publisher | University of York |
Research output
- 1 Article
-
Electronic and magnetic properties of the cation vacancy defect in m-HfO2
McKenna, K. P. & Munoz-Ramo, D., 23 Nov 2015, In: Physical Review B. 92, p. 1-8 8 p., 205124.Research output: Contribution to journal › Article › peer-review
Projects
- 1 Finished
-
Non-equilibrium electron-ion dynamics in thin metal-oxide
McKenna, K. P. (Principal investigator)
1/01/13 → 30/04/18
Project: Research project (funded) › Research