First-principles Wannier functions and effective lattice fermion models for narrow-band compounds
نویسندگان
چکیده
منابع مشابه
Localized basis for effective lattice Hamiltonians: Lattice Wannier functions.
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective Hamiltonian acts and construct for it localized basis vectors, which are the analogue of electronic Wannier functions. The results of the symmetry analysis for t...
متن کاملFirst-Principles Wannier Functions of Silicon and Gallium Arsenide
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal translations and, at the minimum, are orthogonal. The Wannier functions are used to calculate the total energy, lattice constant, bulk modulus, and the frequ...
متن کاملFirst-principles simulations of heavy fermion cerium compounds based on the Kondo lattice.
We propose a new framework for first-principles calculations of heavy-fermion materials. These are described in terms of the Kondo lattice Hamiltonian with the parameters extracted from a realistic density functional based calculation which is then solved using continuous-time quantum Monte Carlo method and dynamical mean field theory. As an example, we show our results for the Néel temperature...
متن کاملBand Ferromagnetism versus Collective Kondo State in Lattice Fermion Models*
It is becoming widely recognized that, contrary to earlier expectations, the usual one-band Hubbard model does not give an explanation for itinerant ferromagnetism. After reviewing the status of magnetic ordering in the one-band model, we discuss the possibility of ferromagnetism in some recently introduced two-band Hubbard models, and in generalized Ander-son lattices. It is argued that these ...
متن کاملOrder-N projection method for first-principles computations of electronic quantities and Wannier functions
We present a generalized projection-based order-N method which is applicable within nonorthogonal basis sets of spatially localized orbitals. The projection to the occupied subspace of a Hamiltonian, performed by means of a Chebyshev-polynomial representation of the density operator, allows the nonvariational computation of band-structure energies, density matrices, and forces for systems with ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2006
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.73.155117