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Wannier-based calculation of the orbital magnetization in crystals
M. G. Lopez, David Vanderbilt, T. Thonhauser +1
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi su…
Maximally localized Wannier functions: Theory and applications
Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates +2
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier function…
Computing topological invariants without inversion symmetry
Alexey A. Soluyanov, David Vanderbilt
We consider the problem of calculating the weak and strong topological indices in noncentrosymmetric time-reversal (T) invariant insulators. In 2D we use a gauge corresponding to h…