Electronic Structure and Magnetic Properties

In previous chapters we focused on physical properties for which electrons are only important in the sense that we must know the ground state of the electrons to understand the material s energy. There is, of course, a long list of physical properties where the details of the electronic structure in the material are of great importance. Two examples of these properties are the classification of a bulk material as a metal, a semiconductor, or an insulator and the existence and characteristics of magnetic properties. In this chapter we examine how information related to these questions can be obtained from DFT calculations. 

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Electronic Structure and Magnetic Properties of Lanthanide Molecular Complexes... 

Nuclear magnetic resonance (NMR) is a widely utilized technique, which detects the reorientation of nuclear spins in a magnetic field. It can potentially be used to determine the 3-D structure of the protein itself, as well as supplying information on kinetics and dynamics, ligand binding, determination of pK- values of individual amino acid residues, on electronic structure and magnetic properties, to mention only some of the applications. In addition, it can be selectively applied to specific nuclei—1H, 13C, 15N, 19F (often substituted for H as a... 

Invited 16. Tomohiko Ishii, Yuya Yamaoka, Daisuke Kudo, Genta Sakane and Masataka Mizuno (Kagawa University, Okayama University of Science, Osaka University) Electronic Structures and Magnetic Properties of Single-Molecule Magnets (SMMs)... 

The electronic, structural, and magnetic properties are strongly modified near and at the surface of nanosized cubic ferrite particles. The origin of the surface effects is mainly attributed to the breaking of the translational crystal symmetiy at the... 

We shall now examine the performance of hybrid exchange functionals in describing the electronic, structural and magnetic properties of two rock-salt-structured transition metal monoxides, namely MnO and NiO. At variance with the work described in the previous sections, modification of the hybrid functionals within a selected F-XC series has been accomplished here by smaller steps of the mixing coefficient a (of 10%, or sometimes even 5%) even small modifications in the Hamiltonian can cause a change of the ground electronic state, which has dramatic effects on the calculated properties. We need therefore to characterise the boundaries in the behaviour... 

Kolani. M. Electronic Structure and Magnetic Properties of Hemoproteins. Particularly of Hemoglobins, in Advances in Chemical Physics, Vol. 7 (J. Duchesne, ed.) Interscience, New York, 1964, p. 159. 

Relation between electronic structure and magnetic properties of the lanthanide metals... 

Recently, some theoretical works have been published concerning the electronic structure and magnetic properties of the compounds discussed. They concern not only the materials with Y but even with uranium (see e.g. Matar et al. 1994). These preliminary calculations suggest that further progress can be accomplished in this difiScult research area. 

Zhang YY, Du SX, Gao H-J (2011) Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(l 11) surface studied with ab initio calculations. Phys Rev B 84 125446-125454... 

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