CALCULATION OF ELECTRONIC BAND STRUCTURE AND MAGNETIC PROPERTIES OF A SELECTED HEUSLER ALLOY
Nesreen Taha Mokhtar El-Shamy;
Abstract
The aim of this thesis is to perform a first-principles study on the electronic structure and magnetic properties of three families of the full-Heusler alloys, namely Pd2MnZ, Z=(Ge, In, Sn and Sb), Rh2MnZ, Z=(Ge, Sn, Sb and Pb) and Co2YSn, Y=(Ti, V and Mn), in addition to the semi-Heusler alloy NiMnSb.
Our calculations are carried out self-consistently and based on Density-Functional Theory (DFT ) as implemented in the Wien2K electronic code.
Density of states (DOS ), band structure, magnetic moments and charge- and spin-density maps were calculated including spin-orbit coupling (SO ) in the spin-polarized calculation using the generalized gradient approximation (GGAs). The spin-orbit interaction effects, on the electronic and magnetic properties of the systems under study, have been elucidated by performing the same calculation in the absence of SO coupling. Partial magnetic moments of the constituent atoms and partial DOS’s (e.g.: 3d DOS for transition metals) have been calculated to determine the different roles played by these atoms in establishing the total magnetic moment and the magnetic state of a given system.
Our calculations are carried out self-consistently and based on Density-Functional Theory (DFT ) as implemented in the Wien2K electronic code.
Density of states (DOS ), band structure, magnetic moments and charge- and spin-density maps were calculated including spin-orbit coupling (SO ) in the spin-polarized calculation using the generalized gradient approximation (GGAs). The spin-orbit interaction effects, on the electronic and magnetic properties of the systems under study, have been elucidated by performing the same calculation in the absence of SO coupling. Partial magnetic moments of the constituent atoms and partial DOS’s (e.g.: 3d DOS for transition metals) have been calculated to determine the different roles played by these atoms in establishing the total magnetic moment and the magnetic state of a given system.
Other data
| Title | CALCULATION OF ELECTRONIC BAND STRUCTURE AND MAGNETIC PROPERTIES OF A SELECTED HEUSLER ALLOY | Other Titles | حساب البنية الإلكترونية و الخواص المغناطيسية لمركبات هوسلر مختارة | Authors | Nesreen Taha Mokhtar El-Shamy | Issue Date | 2010 |
Attached Files
| File | Size | Format | |
|---|---|---|---|
| نسرين طه مختار.pdf | 479.77 kB | Adobe PDF | View/Open |
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