| Title |
Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
|
|---|---|
| Published in |
Scientific Reports, July 2017
|
| DOI | 10.1038/s41598-017-06396-5 |
| Pubmed ID | |
| Authors |
Hanghui Chen, Andrew Millis |
| Abstract |
Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite oxides such as BaTiO3 and PbTiO3 exhibit substantial polarization and stability, but have the disadvantage of excessively large band gaps. We use both density functional theory and dynamical mean field theory calculations to design a new class of Mott multiferroics-double perovskite oxides A 2VFeO6 (A = Ba, Pb, etc). While neither perovskite AVO3 nor AFeO3 is ferroelectric, in the double perovskite A 2VFeO6 a 'complete' charge transfer from V to Fe leads to a non-bulk-like charge configuration-an empty V-d shell and a half-filled Fe-d shell, giving rise to a polarization comparable to that of ferroelectric ATiO3. Different from nonmagnetic ATiO3, the new double perovskite oxides have an antiferromagnetic ground state and around room temperatures, are paramagnetic Mott insulators. Most importantly, the V d (0) state significantly reduces the band gap of A 2VFeO6, making it smaller than that of ATiO3 and BiFeO3 and rendering the new multiferroics a promising candidate to induce bulk photovoltaic effects. |
X Demographics
The data shown below were collected from the profiles of 4 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| India | 1 | 25% |
| Unknown | 3 | 75% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 4 | 100% |
Mendeley readers
The data shown below were compiled from readership statistics for 45 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 45 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 15 | 33% |
| Researcher | 9 | 20% |
| Student > Master | 3 | 7% |
| Professor | 3 | 7% |
| Other | 2 | 4% |
| Other | 4 | 9% |
| Unknown | 9 | 20% |
| Readers by discipline | Count | As % |
|---|---|---|
| Physics and Astronomy | 13 | 29% |
| Materials Science | 9 | 20% |
| Engineering | 3 | 7% |
| Chemistry | 3 | 7% |
| Energy | 2 | 4% |
| Other | 3 | 7% |
| Unknown | 12 | 27% |
Attention Score in Context
This research output has an Altmetric Attention Score of 2. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 22 August 2017.
All research outputs
#15,018,673
of 24,286,850 outputs
Outputs from Scientific Reports
#69,932
of 131,999 outputs
Outputs of similar age
#173,415
of 317,903 outputs
Outputs of similar age from Scientific Reports
#2,874
of 5,760 outputs
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