Real Space Electronic Structure Calculations for Metallic Surfaces

Magnetic behavior of thin Cr layers sandwiched by Fe

“…The RS-LMTO-ASA is an order N method which can be used to treat complex systems with large number of inequivalent atoms in the unit cell. It has been successfully applied to study crystalline systems, 25 substitutional and interstitial impurities in metallic hosts, 26,31 as well as other local defects in metals, 32 and metallic surfaces, 27,33 yielding results which agree well with those obtained by other first-principles approaches. The RS-LMTO-ASA is a linear method, and its solutions are more accurate around a given energy E , which is usually chosen to be the center of gravity of the occupied part of the band.…”

“…The use of bulk parameters does not render the procedure less accurate, provided a sufficiently large number of atomic planes close to the interface is treated self-consistently. 26,33 We have performed our RS-LMTO-ASA calculations for superlattices using a supercell approach in which translational symmetry, with the supercell periodicity, is assumed in the direction perpendicular to the layers. In this case, the Fermi level of the system is determined, at each iteration, by filling the bands with the correct number of electrons, and the electrostatic potential VES is obtained, in the usual way, by Ewald sums.…”

Magnetism of Co overlayers and nanostructures on W(001): A first-principles study

“…The present calculations were performed within the local spin density approximation (LSDA), using the exchange and correlation potential of von Barth and Hedin [20]. The RS-LMTO-ASA scheme has been successfully applied to study crystalline systems [12], impurities and defects in simple [21][22][23] and complex metallic hosts [24] and other systems such as metallic surfaces [14,18], defects in surfaces [14,25,26], multilayers [27] and the recently developed non-collinear RS-LMTO-ASA approach [28]. A detailed description of the method for each situation can be found in the corresponding references cited above.…”

“…Here, the first-principles, self-consistent real-space linear muffin-tin orbital method within the atomic sphere approximation (RS-LMTO-ASA) [12][13][14] is used to investigate the behavior of Co MLs and nanostructures on W(0 0 1) surfaces. The main purpose of the present work is to understand the magnetic properties of the small Co nanostructures, both planar and three dimensional, on W(0 0 1) surfaces.…”

Magnetic behavior of interstitial Fe impurities in divalent Ca, Sr, and Yb hosts

“…A detailed description of the method 21,22 and its application to impurity systems 5,23 can be found elsewhere. The RS-LMTO-ASA is a firstprinciples, self-consistent scheme which is based on the LMTO-ASA formalism 24,25 and the recursion method.…”