Surface effects in semiconductor interstitial formation energies

Journal Article · 01 March 2007 · Sandia journal manuscript; Not yet accepted for publication

OSTI ID:1426971

Wills, Ann Elisabet ^[1]; Wixom, Ryan R. ^[2]; Armiento, Rickard ^[3]

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1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Multiscale Dynamic Materials Modeling
2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Energetics Characterization
3. University of Bayreuth (Germany). Physics Institute

In this work, we examine the formation energies of interstitials in semiconductors obtained with four different pure functionals. Explicitely we investigate three silicon self-interstitials. All functionals give the same trend among those interstitials; the lowest energy being for formation of the <110>-split, somewhat higher energy for the formation of the hexagonal interstitial, while highest energy among the three is obtained for the meta-stable tetragonal configuration. However, the value for the formation energy for a specific interstitial differs substantially in calculations using different functionals. It is shown that the main contribution to these differences is stemming from the functionals different surface intrinsic errors. We also discuss the puzzle that the values obtained with the surface intrisic error free AM05 functional (Armiento and Mattsson, Phys. Rev. B 72, 085108 (2006)) gives values substantially lower than Quantum Monte Carlo results

• Research Organization: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1426971
• Report Number(s): SAND--2007-1245J; 526718
• Journal Information: Sandia journal manuscript; Not yet accepted for publication, Journal Name: Sandia journal manuscript; Not yet accepted for publication; ISSN 9999-0014
• Publisher: Sandia
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY