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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/12146

Title: Quantum Monte Carlo study of pressure-induced B3−B1 phase transition in GaAs
Authors: Ouma, C. N. M.
Mapelu, M. Z.
Makau, N. W.
Amolo, G. O.
Maezono, Ryo
Keywords: Quantum Monte Carlo
Diffusion Monte Carlo
Structural transision
Issue Date: 2012-09-28
Publisher: American Physical Society
Magazine name: Physical Review B
Volume: 86
Number: 10
Start page: 104115-1
End page: 104115-7
DOI: 10.1103/PhysRevB.86.104115
Abstract: We have investigated the transition pressure pt of bulk GaAs from the zinc-blende (B3) to the rocksalt (B1) structure using the local-density approximation (LDA), Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and diffusion Monte Carlo (DMC). We took into account finite temperature effects (zero-point vibrational effects) as well as finite-size corrections. Our DMC calculation using GGA trial nodal surface supports the higher value of the transition pressure, ∼17 Gpa, than the lower value of ∼12 Gpa, both of which are experimentally reported values. This projection increases the transition pressure pt from DFT predictions, being of the same tendency as that for Si bulk crystal. The choice of the exchange-correlation functional in DFT was found to significantly determine the phase-transition pressure, while DMC gave more accurate results for this transition pressure.
Rights: C. N. M. Ouma, M. Z. Mapelu, N. W. Makau, G. O. Amolo, and Ryo Maezono, Physical Review B, 86(10), 2012, 104115-1-104115-7. Copyright 2012 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.86.104115
URI: http://hdl.handle.net/10119/12146
Material Type: publisher
Appears in Collections:b10-1. 雑誌掲載論文 (Journal Articles)

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