Conclusion
In conclusion, we have investigated the possible structures and properties of C3P4 using first-principles electronic structure calculation. Our results show that C3P4 has unexpected properties. The most stable phase of C3P4 is the pseudocubic phase. This is in contrast to the structures of similar compounds, e.g. C3N4 and Si3N4. Furthermore, the stability of the pseudocubic-C3P4 is exceptional since the total energy of pseudocubic-C3P4 is almost 2 eV lower than the next most stable phase per C3P4 unit. The pseudocubic phase also has the highest density among the structures investigated. It may not be possible for pseudocubic-C3P4 to undergo a phase transition under pressure. The C3P4 alloy is also expected to be metallic.
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Lim, A.TL., Zheng, JC., Feng, Y.P. (2005). Investigation of Structures and Properties of C3P4 Alloy Using First-Principles Electronic Structure Calculation. In: Turchi, P.E.A., Gonis, A., Rajan, K., Meike, A. (eds) Complex Inorganic Solids. Springer, Boston, MA. https://doi.org/10.1007/0-387-25953-8_30
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