Role of s and d-electrons in density of state of titanium in high pressure
Mahmoud Jafari; Kamran Bayati; Atefeh Jahandoost; Niloofar Zarifi; Maryam Nobakhti; Hassan Jamnezhad; Mahmoud Jafari; Physics Department, K.N.Toosi University of Technology, PO Box: 16315-1618, Tehran, Iran; Kamran Bayati; Physics Department, K.N.Toosi University of Technology, PO Box: 16315-1618, Tehran, Iran; Atefeh Jahandoost; Physics Department, K.N.Toosi University of Technology, PO Box: 16315-1618, Tehran, Iran; Niloofar Zarifi; Physics Department, K.N.Toosi University of Technology, PO Box: 16315-1618, Tehran, Iran; Maryam Nobakhti; Physics Department, K.N.Toosi University of Technology, PO Box: 16315-1618, Tehran, Iran; Hassan Jamnezhad; Physics Department, K.N.Toosi University of Technology, PO Box: 16315-1618, Tehran, Iran
Журнал:
Journal of Physics: Conference Series
Дата:
2010-03-01
Аннотация:
In this work first-principle calculations on hcp and bcc Ti were performed using the wien2k package which is an implementation of the full-potential augmented-plane-wave method. It has been shown in our calculations that the electronic density of states at the Fermi level increases in the phase sequence α(hcp) → β(bcc) and this behavior is unambiguously reflected in all the theoretical data as well. Furthermore, the electronic density of state N(E<sub>f</sub>), the energy of electrons for d and s-band and also the Fermi energy for both phases α and β were calculated. It was found that with an increase in pressure, the electrons of s-band will be transferred to d-band and the orbital of α- phase will be more localized than β- phase.
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