Title: Специализация: 010700/04 Физика полупроводников
Author: Анна Попова
Last saved by: Шеляпина
Company: Microsoft

Specialization: 010600/17 Quantum radiophysics
Program: 02 Quantum radiophysics
Program manager: Dr. A.V. Komolkin
Department of Quantim Magnetic Phenomena
Supervisor: Dr. M.G. Shelyapina
Referee: Dr. А.V. Komolkin

Theoretical studies of structural and magnetic properties 
of magnetite-iron thin films
Irina Shikhman

The theoretical study of the both bulk magnetite Fe_3O_4 and magnetite-iron Fe(001)/Fe_3O_4(001) thin films have been carried out within the framework of the full-potential linearized augmented plane waves method. Different levels of the density functional theory methods, such as GGA, LSDA and LDA+U, have been used.
For bulk magnetite all methods confirm the antiferromagnetic ordering between iron atoms that occupy different sites. The calculated magnetic and electronic properties of bulk magnetite are in fair agreement with experimental data and previous theoretical results. 
For Fe(001)/Fe_3O_4(001) different models of iron-magnetite thin films stacking were considered. The interface model was developed. Obtained results show that an additional buffer iron layer dramatically changes magnetic properties of Fe_3O_4 and leads to more complicated distribution of iron magnetic moments.

 The list of the publications
1.	I.A. Shikhman, M.G. Shelyapina and G.S. Kupriyanova. A density functional theory study of the Fe(001)/Fe_3O_4(001) interface// Solid State Phenomena, 2012. (submitted)
2.	I.A. Shikhman, M.G. Shelyapina. Magnetic properties of magnetite Fe_3O_4: a density functional theory study// Proceedings of the Student Conference "Science and Progress" St. Petersburg, Russia, 2011. (accepted)
3.	Irina Shikhman, Marina Shelyapina, G. S. Kupriyanova. Theoretical studies of structural and magnetic properties of magnetite-iron thin films// NMRCM 2012, St. Petersburg, Russia, 2012. (accepted)
4.	I.A. Shikhman, M.G. Shelyapina, G.S. Kupriyanova. A density functional theory study of the Fe(001)/Fe_3O_4(001) interface// 18^th International Conference “Solid Compounds of Transition Elements” (SCTE2012), Lisbon, Portugal, Book of Abstracts, 2012. P. 183
5.	I.A. Shikhman, M.G. Shelyapina. Theoretical study of surface energy of Fe(001) thin films// 8th student school-conference "Magnetic resonance and its applications”, St.Petersburg, Russia, Book of Abstracts, 2011. P. 230-232.
6.	I.A. Shikhman. Magnetic properties of magnetite Fe3O4: a density functional theory study// International Student Conference "Science and Progress“, St. Petersburg, Russia, Book of Abstracts, 2011. P. 252.