Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional
Publication
, Journal Article
Gopal, P; Fornari, M; Curtarolo, S; Agapito, LA; Liyanage, LSI; Nardelli, MB
Published in: Physical Review B - Condensed Matter and Materials Physics
June 4, 2015
We study the physical properties of ZnX (X = O, S, Se, Te) and CdX (X = O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully ab initio pseudohybrid Hubbard density functional ACBN0. We find that both the electronic and vibrational properties of these wide band-gap semiconductors are systematically improved over the PBE values and reproduce closely the experimental measurements. Similar accuracy is found for the structural parameters, especially the bulk modulus. ACBN0 results compare well with hybrid functional calculations at a fraction of the computational cost.
Duke Scholars
Altmetric Attention Stats
Dimensions Citation Stats
Published In
Physical Review B - Condensed Matter and Materials Physics
DOI
EISSN
1550-235X
ISSN
1098-0121
Publication Date
June 4, 2015
Volume
91
Issue
24
Related Subject Headings
- Fluids & Plasmas
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences
Citation
APA
Chicago
ICMJE
MLA
NLM
Gopal, P., Fornari, M., Curtarolo, S., Agapito, L. A., Liyanage, L. S. I., & Nardelli, M. B. (2015). Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional. Physical Review B - Condensed Matter and Materials Physics, 91(24). https://doi.org/10.1103/PhysRevB.91.245202
Gopal, P., M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. B. Nardelli. “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional.” Physical Review B - Condensed Matter and Materials Physics 91, no. 24 (June 4, 2015). https://doi.org/10.1103/PhysRevB.91.245202.
Gopal P, Fornari M, Curtarolo S, Agapito LA, Liyanage LSI, Nardelli MB. Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional. Physical Review B - Condensed Matter and Materials Physics. 2015 Jun 4;91(24).
Gopal, P., et al. “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional.” Physical Review B - Condensed Matter and Materials Physics, vol. 91, no. 24, June 2015. Scopus, doi:10.1103/PhysRevB.91.245202.
Gopal P, Fornari M, Curtarolo S, Agapito LA, Liyanage LSI, Nardelli MB. Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional. Physical Review B - Condensed Matter and Materials Physics. 2015 Jun 4;91(24).
Published In
Physical Review B - Condensed Matter and Materials Physics
DOI
EISSN
1550-235X
ISSN
1098-0121
Publication Date
June 4, 2015
Volume
91
Issue
24
Related Subject Headings
- Fluids & Plasmas
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences