The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic ground state of NiO and its optical properties. The electronic and optical properties have been investigated as a function of the Coulomb repulsion parameter...

The electronic structures of bcc Np, fcc Pu, Am, and Cm pure metals under pressure have been investigated employing the LDA + U method with spin-orbit coupling (LDA + U + SO). The magnetic state of the actinide ions was analyzed in both LS and jj coupling schemes to reveal the applicability of corresponding coupling bases. It was demonstrated that whereas Pu and Am are well described within the...

The microscopic structure of a silicon vacancy is studied theoretically using first-principles supercell calculations. Both the standard Kohn–Sham local-density approximation (LDA) scheme and the generalized Kohn–Sham screened-exchange local-density approximation (sX-LDA) scheme are used. The latter approximation is expected to improve the description of electronic levels in the gap region subs...

Many electronic properties of solids can now be described ab initio, thanks to the advent of powerful computers and the development of ingenious methods, such as density-functional theory (DFT) with local density (LDA) or generalized gradient (GGA) approximations, LDA+HubbardU (LDA+U), quantum chemical methods, dynamic mean-field theory, quantum Monte-Carlo simulations, and exact diagonalizatio...

The high-pressure behavior of rocksalt-structured FeO has been investigated using the LDA + U method, a first-principles computational technique that allows treatment of correlated electrons with strong localized repulsions. Within the local density approximation (LDA) FeO is predicted to be a metal, but with LDA + U, an insulating state is obtained at zero pressure. Electronic and magnetic beh...

Aspects in Mining & Mineral Science First Principle Investigations of La0.25Sm0.75O1.5 Structure: Spin Polarized, LDA+U Calculations Alsulaim GM1, El-Amin AA2* and Khalafalla MAH3 1The Eastern Province-Al-Ahsa-King Faisal University, Saudi Arabia 2Physical department, Faculty Science, Aswan Egypt 3Faculty Yanbu, Taibah Arabian *Corresponding author: A El-Amin, Physical Submission: January 25, 2...

– We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet transitions using the Hubbard-I approximation, which yields a very good agreement with experimental photoelectron spectra of δ-Pu, Am, and their selected compound...