scholarly journals An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

2001 ◽  
Vol 114 (10) ◽  
pp. 4421 ◽  
Author(s):  
Paola Belanzoni ◽  
Erik van Lenthe ◽  
Evert Jan Baerends
Keyword(s):  
Density Functional ◽  
Relativistic Effects ◽  
Functional Approach ◽  
Zero Order ◽  
Magnetic Interactions ◽  
Metal Compounds ◽  
Regular Approximation

scholarly journals Geometry optimizations in the zero order regular approximation for relativistic effects

1999 ◽  
Vol 110 (18) ◽  
pp. 8943-8953 ◽  
Author(s):  
Erik van Lenthe ◽  
Andreas Ehlers ◽  
Evert-Jan Baerends
Keyword(s):  
Relativistic Effects ◽  
Zero Order ◽  
Regular Approximation

Density Functional Study of N2Activation by Molybdenum(III) Complexes. Unusually Strong Relativistic Effects in 4d Metal Compounds

1997 ◽  
Vol 16 (5) ◽  
pp. 995-1000 ◽  
Author(s):  
Konstantin M. Neyman ◽  
Vladimir A. Nasluzov ◽  
Jutta Hahn ◽  
Clark R. Landis ◽  
Notker Rösch
Keyword(s):  
Density Functional ◽  
Relativistic Effects ◽  
Functional Study ◽  
Metal Compounds ◽  
Density Functional Study

Electronic Structure and Magnetism

2021 ◽  
pp. 173-384
Author(s):  
Jürgen Kübler
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Giant Magnetoresistance ◽  
Berry Phase ◽  
Magnetic Moments ◽  
Relativistic Effects ◽  
Anomalous Hall Effect ◽  
Transition Elements ◽  
Metal Compounds ◽  
Photoemission Data

The fundamental magnetic properties of iron, cobalt, and nickel are the center of interest, beginning with historical attempts and Stoner’s theory. Stoner susceptibility is derived in a modern way by Janak finding that only those three carry a magnetic moment in elementary metals. The energy-band structures of all transition elements are connected with their repective phase stability which is obtained by means of density-functional calculations. The band structure of the ferromagnetic metals is obtained and compared with angle-resolved photoemission data. The electronic structure of the antiferromagnetic metals, Cr, Mn, and fcc Fe is clarified. Next, the magnetic moments of transition-metal compounds are classified by means of the Slater–Pauling curve and a large number of compounds are half-metallic supplying spin-polarized transport. Multilayers realize oscillatory exchange and show unusual electronic properties such as giant magnetoresistance which is discussed in detail. Tunnel junctions supply spin valves. Relativistic effects in solids are of importance for magnetocrystalline anisotropy and spectroscopic effects. Kubo theory supplies the basic understanding of the magneto-optical Kerr effect for which a number of examples are given. Noncollinear magnetic order reveals novel interaction mechanisms, such as the Dzyaloshinsky–Moriya interaction. The Berry phase explains the anomalous Hall effect as well as the Nernst effect and leads to the field of topology in the solid state. Weyl fermions are also explored.

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