Research output per year
Research output per year
Description
Accepted 10-Mar-2016
Journal: Inorganic Chemistry
The acronym for the configurations is:
"% of columns with substitution" - "column number" - "fraction of substitution in each column"
50_COL1_1 and 50_COL3_1
have fully substituted sites in columns types 1 and 3 respectively but only 50% of the columns are substituted.
100_COL2_1
has 100% Ba substitution in columns type 2 and 100% of columns were fully substituted;
this is because the unit cell only contains half the number of columns type 2 compared to columns types 1 and 3.
100_COL1_05 and 100_COL3_05
have Ba substitution in 100% of columns type 1 and 3 respectively but only 50% of substitution in each column;
substitution was performed such that Ba ions were placed to minimize Coulombic interactions.
all calcualtions are performed using the VASP code (vienna ab initio simulation package).
all information needed to reproduce the data can be found in the vasprun.xml files for each structure.
Journal: Inorganic Chemistry
The acronym for the configurations is:
"% of columns with substitution" - "column number" - "fraction of substitution in each column"
50_COL1_1 and 50_COL3_1
have fully substituted sites in columns types 1 and 3 respectively but only 50% of the columns are substituted.
100_COL2_1
has 100% Ba substitution in columns type 2 and 100% of columns were fully substituted;
this is because the unit cell only contains half the number of columns type 2 compared to columns types 1 and 3.
100_COL1_05 and 100_COL3_05
have Ba substitution in 100% of columns type 1 and 3 respectively but only 50% of substitution in each column;
substitution was performed such that Ba ions were placed to minimize Coulombic interactions.
all calcualtions are performed using the VASP code (vienna ab initio simulation package).
all information needed to reproduce the data can be found in the vasprun.xml files for each structure.
| Date made available | 2016 |
|---|---|
| Publisher | University of Bath |
Research output
- 1 Article
-
Tungsten bronze barium neodymium titanate (Ba6-3nNd8+2nTi18O54) an intrinsic nanostructured material and its defect distribution
Azough, F., Cernik, R. J., Schaffer, B., Kepaptsoglou, D., Ramasse, Q. M., Bigatti, M., Ali, A., MacLaren, I., Barthel, J., Molinari, M., Baran, J. D., Parker, S. C. & Freer, R., 18 Apr 2016, In: Inorganic Chemistry. 55, 7, p. 3338-3350 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile17 Citations (SciVal)450 Downloads (Pure)
Projects
- 2 Finished
-
Energy Materials: Computational Solutions
Islam, S. (PI), Parker, S. (CoI) & Walsh, A. (CoI)
Engineering and Physical Sciences Research Council
20/05/13 → 29/12/19
Project: Research council
-
Nanostructured Thermoelectric Oxides for Energy Generation: A Combined Experimental and Modelling Investigation
Parker, S. (PI)
Engineering and Physical Sciences Research Council
1/04/12 → 31/03/15
Project: Research council