Calculation of the Magnetic and Electronic Properties of YFe Compounds

Calculation of the Magnetic and Electronic Properties of YFe Compounds

A First-Principles Calculation of the Magnetic Properties and Electronic Structure of YFe2 and YFe5 Compounds

LAP Lambert Academic Publishing ( 2012-03-28 )

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We present in this thesis a first-principles study on the magnetic properties, the electronic structure and the elastic properties (e.g. bulk modulus) at ambient and higher hydrostatic pressures of 3d metal- based compounds using the well known Full-Potential Local-Orbital minimum basis (FPLO) code. The systems under study are the ferromagnetic element Fe, paramagnetic element Y and the Y-Fe based compounds: YFe2 and the hypothetical YFe5 . The LSDA and GGA approximations, as implemented in FPLO-09 are used throughout the scalar relativistic calculation in this work. This thesis is composed of three chapters, an abstract and a conclusions section. The first one deals with a necessary introduction to the subject, the theoretical background and calculation method are outlined in chapter 2. We present our results in chapter 3 and discuss them in the light of available other first – principles calculations and experimental data.

Book Details:

ISBN-13:

978-3-8484-1370-6

ISBN-10:

3848413701

EAN:

9783848413706

Book language:

English

By (author) :

Fatema Alzahraa Mohammud Nabieh
Samy H. Aly
Sherif Yehia

Number of pages:

192

Published on:

2012-03-28

Category:

Other