Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.commatsci.2004.02.031
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dc.titleFurther study on structural and electronic properties of silicon phosphide compounds with 3:4 stoichiometry
dc.contributor.authorHuang, M.
dc.contributor.authorFeng, Y.P.
dc.date.accessioned2014-10-16T09:50:44Z
dc.date.available2014-10-16T09:50:44Z
dc.date.issued2004-08
dc.identifier.citationHuang, M., Feng, Y.P. (2004-08). Further study on structural and electronic properties of silicon phosphide compounds with 3:4 stoichiometry. Computational Materials Science 30 (3-4 SPEC. ISS.) : 371-375. ScholarBank@NUS Repository. https://doi.org/10.1016/j.commatsci.2004.02.031
dc.identifier.issn09270256
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/98729
dc.description.abstractSi3N4 has been extensively studied, due to its potential applications in electronic devices. Substitution of N by P results in Si3P4 which is a relatively unknown material. In this study, we carried out further investigation on the structural and electronic properties of Si3P4 using first principles total energy method based on the density functional theory and the generalized gradient approximation. Our calculations show that pseudocubic-Si3P 4 is energetically favored. However, the present study based on the generalized gradient approximation predicts that the α phase is more stable than the γ phase which was predicted to be more energetically stable in an earlier study based on the local density approximation. Other properties such as bulk modulus, band structure, of Si3P4 calculated using GGA are consistent with the LDA results. © 2004 Elsevier B.V. All rights reserved.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.commatsci.2004.02.031
dc.sourceScopus
dc.subjectElectronic property
dc.subjectFirst principles
dc.subjectIV-V alloy
dc.subjectSilicon phosphide
dc.typeConference Paper
dc.contributor.departmentPHYSICS
dc.description.doi10.1016/j.commatsci.2004.02.031
dc.description.sourcetitleComputational Materials Science
dc.description.volume30
dc.description.issue3-4 SPEC. ISS.
dc.description.page371-375
dc.description.codenCMMSE
dc.identifier.isiut000223121500029
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