119 research outputs found
Spectral and Fermi surface properties from Wannier interpolation
We present an efficient first-principles approach for calculating Fermi
surface averages and spectral properties of solids, and use it to compute the
low-field Hall coefficient of several cubic metals and the magnetic circular
dichroism of iron. The first step is to perform a conventional first-principles
calculation and store the low-lying Bloch functions evaluated on a uniform grid
of k-points in the Brillouin zone. We then map those states onto a set of
maximally-localized Wannier functions, and evaluate the matrix elements of the
Hamiltonian and the other needed operators between the Wannier orbitals, thus
setting up an ``exact tight-binding model.'' In this compact representation the
k-space quantities are evaluated inexpensively using a generalized
Slater-Koster interpolation. Because of the strong localization of the Wannier
orbitals in real space, the smoothness and accuracy of the k-space
interpolation increases rapidly with the number of grid points originally used
to construct the Wannier functions. This allows k-space integrals to be
performed with ab-initio accuracy at low cost. In the Wannier representation,
band gradients, effective masses, and other k-derivatives needed for transport
and optical coefficients can be evaluated analytically, producing numerically
stable results even at band crossings and near weak avoided crossings.Comment: 12 pages, 7 figure
Enforcing Multifunctionality: A Pressure-Induced Spin-Crossover Photomagnet
Photomagnetic compounds are usually
achieved by assembling preorganized
individual molecules into rationally designed molecular architectures
via the bottom-up approach. Here we show that a magnetic response
to light can also be enforced in a nonphotomagnetic compound by applying
mechanical stress. The nonphotomagnetic cyano-bridged Fe<sup>II</sup>âNb<sup>IV</sup> coordination polymer {[Fe<sup>II</sup>(pyrazole)<sub>4</sub>]<sub>2</sub>[Nb<sup>IV</sup>(CN)<sub>8</sub>]¡4H<sub>2</sub>O}<sub><i>n</i></sub> (<b>FeNb</b>) has been
subjected to high-pressure structural, magnetic and photomagnetic
studies at low temperature, which revealed a wide spectrum of pressure-related
functionalities including the light-induced magnetization. The multifunctionality
of <b>FeNb</b> is compared with a simple structural and magnetic
pressure response of its analog {[Mn<sup>II</sup>(pyrazole)<sub>4</sub>]<sub>2</sub>[Nb<sup>IV</sup>(CN)<sub>8</sub>]¡4H<sub>2</sub>O}<sub><i>n</i></sub> (<b>MnNb</b>). The <b>FeNb</b> coordination polymer is the first pressure-induced spin-crossover
photomagnet
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