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Electronic Properties of Titanium using density functional theory | ||
| Iranian Journal of Science | ||
| مقاله 12، دوره 36، شماره 4، بهمن 2012، صفحه 511-515 اصل مقاله (639.55 K) | ||
| نوع مقاله: Regular Paper | ||
| شناسه دیجیتال (DOI): 10.22099/ijsts.2012.2114 | ||
| نویسندگان | ||
| M. Jafari* ؛ H. Jamnezhad؛ L. Nazarzadeh | ||
| Physics Department, K. N. Toosi University of Technology, P.O.Box:16315-1618, Tehran, Iran | ||
| چکیده | ||
| In the present work, the electronic properties of titanium were studied in three phases of α, β and ω using the Density Function Theory (DFT). The full potential augmented plane wave plus local orbital (FLAPW+lo) method was applied using the generalized gradient approximation. The calculated total energies showed that omega phase was more stable than the two other phases. The largest electrical conductance was related to the β phase. These results were in good agreement with the findings of the previous works. In addition, these results showed that an increase in volume would lead to a decrease in energy; thus, causing an increase in the electrical conduction. | ||
| کلیدواژهها | ||
| Electronic conductivity؛ Titanium؛ DFT calculation | ||
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