Wannier-based calculation of the orbital magnetization in crystals
نویسندگان
چکیده
M. G. Lopez,1 David Vanderbilt,2 T. Thonhauser,1,* and Ivo Souza3,4 1Wake Forest University, Department of Physics, Winston-Salem, North Carolina 27109, USA 2Department of Physics and Astronomy, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, USA 3Centro de Fı́sica de Materiales (CSIC) and DIPC, Universidad del Paı́s Vasco, E-20018 San Sebastián, Spain 4Ikerbasque, Basque Foundation for Science, E-48011 Bilbao, Spain (Received 8 December 2011; published 31 January 2012)
منابع مشابه
Dichroic f-sum rule and the orbital magnetization of crystals
We consider the magnetic circular dichroism spectrum of a crystal with broken time-reversal symmetry in the electric-dipole approximation. Using the Kubo-Greenwood formula for the absorptive part of the antisymmetric optical conductivity, its frequency integral is recast as a ground-state property. We show that in insulators this quantity is proportional to the circulation of the occupied Wanni...
متن کاملOptimizing the post-Wannier Berry-phase Code for Optical and Anomalous Hall Conductivities and Orbital Magnetization
WANNIER90 is a quantum-mechanics code for the computation of maximally localized Wannier functions, ballistic transport, thermoelectrics and Berry-phase derived properties – such as optical conductivity, orbital magnetization and anomalous Hall conductivity. In this whitepaper, we report on optimizations for WANNIER90 carried out in the course of the PRACE preparatory access project PA2231. Thr...
متن کاملOrbital magnetization in periodic insulators.
Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation of bulklike Wannier functions in the interior, and an unexpected one arising from net currents carried by Wannier functions near the surface. Each contributio...
متن کاملCurrent-determined orbital magnetization in a metallic magnet
In the framework of density functional theory a calculation of the orbital magnetization for a metallic magnet is carried out, obtaining it from the orbital current density. A gauge freedom inherent in this calculation is discussed. Choosing the compound U3Sb4 we calculate the orbital current density from which we obtain the corresponding magnetization in the Trammel gauge. We compare the prope...
متن کاملOrbital magnetization in extended systems.
While the orbital magnetic dipole moment of any finite sample is well-defined, it becomes ill-defined in the thermodynamic limit as a result of the unboundedness of the position operator. Effects due to surface currents and to bulk magnetization are not easily disentangled. The corresponding electrical problem, where surface charges and bulk polarization appear as entangled, was solved about a ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2012