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...

– The electronic structure of the monoclinic structure of Fe3O4 is studied using both the local density approximation (LDA) and the LDA+U . The LDA gives only a small charge disproportionation, thus excluding that the structural distortion should be sufficient to give a charge order. The LDA+U results in a charge disproportion along the c-axis in good agreement with the experiment. We also show...

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