Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2006-02-08
Journal of Physics: Condensed Matter 19, 106206 (2007)
Physics
Condensed Matter
Strongly Correlated Electrons
35 pages, 5 figures
Scientific paper
10.1088/0953-8984/19/10/106206
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be discontinuous as number of electrons goes through an integer value. We propose orbital densities functional (ODF) (with orbitals defined as Wannier functions) that by construction obeys this discontinuity condition. By its variation one-electron equations are obtained with potential in the form of projection operator. The operator increases a separation between occupied and empty bands thus curing LDA deficiency of energy gap value systematic underestimation. Orbital densities functional minimization gives ground state orbital and total electron densities. The ODF expression for the energy of orbital densities fluctuations around the ground state values defines ODF fluctuation Hamiltonian that allows to treat correlation effects. Dynamical mean-field theory (DMFT) was used to solve this Hamiltonian with quantum Monte Carlo (QMC) method for effective impurity problem. We have applied ODF method to the problem of metal-insulator transition in lanthanum trihydride LaH_{3-x}. In LDA calculations ground state of this material is metallic for all values of hydrogen nonstoichiometry x while experimentally the system is insulating for x < 0.3. ODF method gave paramagnetic insulator solution for LaH_3 and LaH_{2.75} but metallic state for LaH_{2.5}.
Anisimov Vladimir I.
Khafizullin D. A.
Korotin Michael A.
Kozhevnikov A. V.
Lukoyanov Alexey V.
No associations
LandOfFree
Orbital densities functional does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Orbital densities functional, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Orbital densities functional will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-698060