Download Electronic Structure and Magneto-Optical Properties of by Victor Antonov PDF

By Victor Antonov

The purpose of this booklet is to study fresh achievements within the theoretical investigations of the digital constitution, optical, magneto-optical (MO), and x-ray magnetic round dichroism (XMCD) houses of compounds and Multilayered constructions.
Chapter 1 of this e-book is of an introductory personality and offers the theoretical foundations of the band idea of solids equivalent to the density practical idea for floor nation houses of solids together with neighborhood density approximation (LDA). It additionally provides a few adjustments to the LDA, similar to gradient correction, self-interaction correction, LDA+U process, orbital polarization correction, GW approximation, and dynamical mean-field thought. the outline of the magneto-optical results and linear reaction thought also are awarded.

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75) reduces to LSDA when δml m = 0, so the second term describes the orbital splitting. The latter approximation produces an improvement, bringing both total magnetic moment and individual contributions to the magnetic moment into better agreement with experiment for US [150]. 3 Excitations in crystals The Landau theory of the Fermi liquid is very useful in studying the collective excitations and other physical properties of many–fermion systems [163]. We review the salient features relevant for the topics of this book.

62) σσ mm In this representation the occupation matrix is diagonal and the eigenvalues ni have the meaning of orbital occupation numbers for the |li local orbitals. 63) i,j where Uij and Jij are Coulomb and exchange matrix elements calculated between the new local orbitals |li . The functions |li are the partners of the irreducible representations of the local symmetry subgroup of an atomic site with correlated electrons. If the local symmetry is sufficiently high, so that all the irreducible representations are inequivalent, the transformation matrix does not depend on the occupation of the local orbitals and can be constructed using group theoretical techniques.

39) i=j where V (r) is the effective potential entering in a normal LSD calculation and λσij are Lagrange parameters. The SIC removes unphysical self-interaction for occupied electron states and decreases occupied orbital energies. Calculations for atoms have been performed by several authors [105, 106, 56, 107–111]. The errors in the total exchange and correlation energies are much less than those obtained with the LSD approximation. Perdew and Zunger [56] also showed that the highest occupied orbital energies of isolated atoms are in better agreement with experimental ionization energies.

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