Density functional theory calculation of titanium-boron compounds
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Abstract (EN)
This study deal with the calculation of physical and electronic properties of titanium-boron compounds (TiB2, Ti2B, TiB, Ti3B4 ) using the Castep programs. The structural parameters and the electronic features of TiB2, Ti2B, TiB, Ti3B4 were obtained by using the GGA approach. Mechanical stability of the compound was investigated. P-DOS and band structure of the graphs were drawn. Magnetic properties were examined. By using the bond lengths, atomic radius, the number of valence electrons and the number of atomic neighborings the hardness of compounds were calculated. It was shown that our results agree well with other results.
Author
Zehra Nazlıcan
How to Cite
Zehra Nazlıcan (Master Thesis). Density functional theory calculation of titanium-boron compounds, 2009, Gazi University, Fizik Bölümü.
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