Benea, Diana Ancuta (2004): Theoretical description of magnetic Compton scattering and magnetic properties of Crchalcogenide compounds. Dissertation, LMU München: Faculty of Chemistry and Pharmacy 

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Abstract
The subject of this work was to use the SPRKKR formalism to investigate the ground state properties of materials from Crchalcogenide class and to describe the spectroscopic properties (Compton scattering and possitron annihilation) of different metallic systems. The fundamentals of the theoretical approach applied is presented in Chapter 2. In particular, the basics of the density functional theory used to reduce the many body electronelectron interaction to single electrons moving independently in an effective potential, together with the SPRKKR formalism used to solve the electronic structure problem are discussed in detail. This theoretical formalism is applied to get the description of the magnetic Compton profile, as it is shown in Chapter 3, together with the results for pure metals, alloys and ordered compounds. The formalism which describe the positron annihilation os presented in Chapter 4. The 2D projection of the electronpositron momentum density for V it was compared with the experimental spectra and with the LMTO calculated spectra. A complementary approach to investigate the magnetic behaviour of solids using a microscopic model of the magnetic interaction was combined with the SPRKKR band structure calculations in order to determine the magnetic ground state of CrSe and CrTe systems. The influence of the exchangecorrelation treatment on the equilibrium lattice parameters for CrSexTe1x alloy was investigated. The magnetic moments and density of states for Cr5Te8 system substituted with Se and Ti have been investigated, as can be seen in Chapter 5.
Item Type:  Thesis (Dissertation, LMU Munich) 

Keywords:  DFT, KKR, magnetic Compton profile, positron annihilation, 2DACAR, Cr chalcogenide, magnetic moments, density of states 
Subjects:  500 Natural sciences and mathematics > 540 Chemistry and allied sciences 500 Natural sciences and mathematics 
Faculties:  Faculty of Chemistry and Pharmacy 
Language:  English 
Date of oral examination:  10. December 2004 
1. Referee:  Ebert, Hubert 
MD5 Checksum of the PDFfile:  4b72e2c5ff8d3888a7607497b9e0e38d 
Signature of the printed copy:  0001/UMC 14942 
ID Code:  4453 
Deposited On:  02. Dec 2005 
Last Modified:  19. Jul 2016 16:19 