Ab initio study of neutral vacancies in InP using supercells and finite size scaling

Castleton, C.W.M. ORCID: 0000-0001-6790-6569 and Mirbt, S., 2003. Ab initio study of neutral vacancies in InP using supercells and finite size scaling. Physica B: Condensed Matter, 340, pp. 407-411. ISSN 0921-4526

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Abstract

The formation energies and relaxed structures of the neutral vacancies in InP are calculated by planewave density functional theory, using supercells of 8, 64, 216 and 512 atoms together with finite size scaling. The effects of electrostatic defect–defect interactions and the truncation of elastic relaxations by the finite supercell are examined. The unrelaxed formation energies are 4.95±0.10 and 3.00±0.10 eV for VIn+0 and VP+0 respectively, and the relaxed formation energies are 4.20±0.05 and 2.35±0.15 eV. When relaxed, VIn+0 remains very nearly symmetric with a 40% volume reduction, VP+0 on the other hand develops a double dimerized structure, with an ∼12% Jahn–Teller distortion and a 45% volume reduction. It is shown that finite size scaling sometimes reveals that energies are not converged even in the 512 atom supercell, and can thus be important tool in theoretical studies of defects in semiconductors, if sufficient care is taken with strongly Jahn–Teller active defects.

Item Type:	Journal article
Publication Title:	Physica B: Condensed Matter
Creators:	Castleton, C.W.M. and Mirbt, S.
Publisher:	Elsevier
Date:	31 December 2003
Volume:	340
ISSN:	0921-4526
Identifiers:	Number Type 10.1016/j.physb.2003.09.018 DOI
Divisions:	Schools > School of Science and Technology
Record created by:	EPrints Services
Date Added:	09 Oct 2015 10:55
Last Modified:	09 Jun 2017 13:44
URI:	https://irep.ntu.ac.uk/id/eprint/20250

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