Please use this identifier to cite or link to this item: https://doi.org/10.1016/S0921-5107(02)00548-2
Title: Interesting electronic and structural properties of C3P4
Authors: Lim, A.T.-L. 
Zheng, J.-C.
Feng, Y.P. 
Keywords: Carbon phosphide
Electronic structure
First-principles calculation
Solids
Stability
Issue Date: 25-May-2003
Citation: Lim, A.T.-L., Zheng, J.-C., Feng, Y.P. (2003-05-25). Interesting electronic and structural properties of C3P4. Materials Science and Engineering B: Solid-State Materials for Advanced Technology 99 (1-3) : 527-530. ScholarBank@NUS Repository. https://doi.org/10.1016/S0921-5107(02)00548-2
Abstract: We performed first-principles calculation on several possible polymorphs of C3P4 to investigate the structural and electronic properties of hypothetical carbon phosphide solids. Our calculations predict that C3P4 is metallic within LDA. Unlike C3N4, the calculations also predict that pseudocubic-C3P4 is the most energetically favored structure at zero pressure. Being also the densest structure at zero pressure, it is perhaps only possible to synthesize pseudocubic-C3P4. © 2002 Elsevier Science B.V. All rights reserved.
Source Title: Materials Science and Engineering B: Solid-State Materials for Advanced Technology
URI: http://scholarbank.nus.edu.sg/handle/10635/98761
ISSN: 09215107
DOI: 10.1016/S0921-5107(02)00548-2
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