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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.

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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

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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