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Correcting overbinding in local-density-approximation calculations

van de Walle, A. and Ceder, G. (1999) Correcting overbinding in local-density-approximation calculations. Physical Review B, 59 (23). pp. 14992-15001. ISSN 0163-1829. doi:10.1103/PhysRevB.59.14992.

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We introduce a semiempirical method to correct the systematic equilibrium lattice parameters underestimation present in first principles calculations based on the local density approximation. The method consists in performing calculations under a negative pressure such that the calculated equilibrium volume matches the experimentally observed one. We find that elastic properties obtained under these conditions are typically in better agreement with experiment. We also observe that the negative pressure which needs to be applied to crystalline compound can be reliably interpolated by taking the concentration-weighted average of the pressures determined from pure crystals made of each of the elements present in the compound. In a large class of materials, the knowledge of one pressure per element is thus sufficient to correct most of the bias in lattice constants and elastic properties. We finally propose a simple model of the nonlocal contribution to the exchange-correlations energy that is able to explain the observed linear dependence between the required negative pressure and concentration.

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van de Walle, A.0000-0002-3415-1494
Additional Information:©1999 The American Physical Society Received 27 October 1998; revised 5 February 1999 This work was sponsored in part by the National Science Foundation under Contract No. DMR9501856. Axel van de Walle acknowledges support from the Natural Sciences and Engineering Research Council of Canada.
Issue or Number:23
Record Number:CaltechAUTHORS:WALprb99
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6706
Deposited By: Archive Administrator
Deposited On:18 Dec 2006
Last Modified:19 Jan 2023 19:26

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