High throughput first-principles calculations of bixbyite oxides for TCO applications-Reference-Cited by-同舟云学术

High throughput first-principles calculations of bixbyite oxides for TCO applications

Published:2014 Issue:33 Volume:16 Page:17724-17733
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sarmadian Nasrin¹²³⁴,Saniz Rolando¹²³⁴,Partoens Bart¹²³⁴,Lamoen Dirk⁵²³⁴,Volety Kalpana⁶⁷⁸,Huyberechts Guido⁶⁷⁸,Paul Johan⁶⁷⁸

Affiliation:

1. CMT

2. Departement Fysica

3. Universiteit Antwerpen

4. B-2020 Antwerpen, Belgium

5. EMAT

6. Flamac

7. a division of SIM

8. 9052 Zwijnaarde, Belgium

Abstract

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP02788D

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