Title of article
Interesting electronic and structural properties of C3P4
Author/Authors
Lim، نويسنده , , Adele Tzu-Lin and Zheng، نويسنده , , Jin-Cheng and Feng، نويسنده , , Yuan Ping، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2003
Pages
4
From page
527
To page
530
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.
Keywords
Electronic structure , First-principles calculation , stability , solids , Carbon phosphide
Journal title
MATERIALS SCIENCE & ENGINEERING: B
Serial Year
2003
Journal title
MATERIALS SCIENCE & ENGINEERING: B
Record number
2140802
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