in order to study some theories about nonsuperconductivity of prba2cu3o7, based on the density functional theory and with apw+lo/lapw method some calculations for prba2cu3o7 (pr123) and yba2cu3o7 (y123) were performed. the lsda+u approximation was used for pr(4f) orbitals and the effect of changing upr on the band structure, pr(4f)-dos, distribution of electrons on the planes and chains, and pr...

The present study investigates the impact of assimilation satellite derived soil wetness data from Advanced Scatterometer (ASCAT) on simulation inland moving monsoon depressions (MDs) over Indian region using high resolution NCUM-R forecasting system. simplified Extended Kalman Filter (sEKF) based Land Surface Data Assimilation (LSDA) system is used to create land surface moisture initial condi...

In a recently published paper Phys. Rev. B 72, 014407 2005 , Leonov et al. present an LSDA+U study of the low temperature monoclinic structure of the iron oxoborate Fe2OBO3 . They report on Fe2+-Fe3+ charge ordering without taking into account recent resonant x-ray scattering experiments, which demonstrate the lack of charge ordering in a closely related oxide such as Fe3O4. They propose that t...

In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new prospects for technological applications in oxide electronic devices based on nmthin oxide films. Here we report on a significant electronic charge and orbital r...

– 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 Perdew–Zunger self-interaction correction (PZ-SIC) improves the performance of density functional approximations for properties that involve significant error (SIE), as in stretched bond situations, but overcorrects equilibrium where SIE is insignificant. This overcorrection often reduced by local scaling (LSIC) PZ-SIC to spin approximation (LSDA). Here, we propose a new factor use an LSIC-...