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Title: First principle prediction of alfmetallic ferromagnetism in transition metal and alkaline earth based p block elements
Researcher: Jaiganesh G
Guide(s): Kalpana, G.
Keywords: Alfmetallic ferromagnetism, alkaline, p-block element, transition metal
Upload Date: 19-Aug-2013
University: Anna University
Completed Date: 
Abstract: The thesis deals with the self-consistent electronic band structure calculations performed on a number of half-metallic materials at the equilibrium volume, compressed and expanded volumes. The system studied include Mo and W based group V (N, P, As, Sb and Bi) compounds, MX2 (M = V, Nb; X = Al, Ga, In, Cl, Br and I) compounds, AeX (Ae = Be, Mg, Sr and Ba; X = Si, Ge and Sn) compounds, CaX (X = P, As and Sb) compounds and NaZnX (X = P, As and Sb) compounds. The main objective of this study is to predict the half-metallic ferromagnetic property in these systems and to investigate whether the half-metallicity is preserved in the crystal structure, and also the electronic, magnetic, structural and ground-state properties of these compounds are studied. The TB-LMTO-ASA program was used for this purpose. The occurrence of p-electron half-metallic ferromagnetism in these compounds distinguished them from the transition metal compounds. Comparing these results with other alkaline earth compounds, the calculations show the good sequence for the electronic and magnetic properties. The Nowotny-Juza compounds, NaZnX (X = P, As and Sb), which are studied in the present work, crystallize in tetragonal Cu2Sb-type structure. NaZnAs is also found to crystallize in MgAgAs (order CaF2)-type structure. By interchanging the position of the atoms in zinc-blende structure three phases and#945;-, and#945;- and and#947;- are formed. The total energies are calculated as a function of volume for all the above-mentioned compounds and are fitted to the Birch equation of state (EOS) to obtain the ground-state properties such as equilibrium lattice constants, bulk modulus, cohesive energy, etc. The obtained results are compared with the available experimental and other theoretical results. The electronic band structure and density of states are presented both in the equilibrium volume and at expanded volume and the results are discussed. newline newline newline
Pagination: xxv, 210
Appears in Departments:Faculty of Science and Humanities

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02_certificates.pdf555.06 kBAdobe PDFView/Open
03_abstract.pdf65.12 kBAdobe PDFView/Open
04_acknowledgement.pdf59.52 kBAdobe PDFView/Open
05_contents.pdf293.34 kBAdobe PDFView/Open
06_chapter 1.pdf142.93 kBAdobe PDFView/Open
07_chapter 2.pdf238.5 kBAdobe PDFView/Open
08_chapter 3.pdf3.88 MBAdobe PDFView/Open
09_chapter 4.pdf1.83 MBAdobe PDFView/Open
10_chapter 5.pdf2.2 MBAdobe PDFView/Open
11_chapter 6.pdf572.88 kBAdobe PDFView/Open
12_chapter 7.pdf1.12 MBAdobe PDFView/Open
13_chapter 8.pdf90.6 kBAdobe PDFView/Open
14_references.pdf132.75 kBAdobe PDFView/Open
15_publications.pdf66.25 kBAdobe PDFView/Open
16_vitae.pdf53.51 kBAdobe PDFView/Open

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