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13 papers · 2 filters
The SIESTA method for ab initio order-N materials simulation
Jose M. Soler, Emilio Artacho, Julian D. Gale +4
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includ…
Many-body GW Calculations of Ground-State Properties: Quasi-2D Electron Systems and van der Waals Forces
P. Garcia-Gonzalez, R. W. Godby
We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogenous systems in which traditional implementations of density-functio…
Role of bulk and surface phonons in the decay of metal surface states
A. Eiguren, B. Hellsing, F. Reinert +5
We present a comprehensive theoretical investigation of the electron-phonon contribution to the lifetime broadening of the surface states on Cu(111) and Ag(111), in comparison with…
Bonding, Moment Formation, and Magnetic Interactions in Ca14MnBi11 and Ba14MnBi11
D. Sanchez-Portal, Richard M. Martin, S. M. Kauzlarich +1
The ``14-1-11'' phase compounds based on magnetic Mn ions and typified by Ca14MnBi11 and Ba14MnBi11 show unusual magnetic behavior, but the large number (104) of atoms in the primi…
Many-body approach to the nonlinear interaction of charged particles with an interacting free electron gas
T. del Rio Gaztelurrutia, J. M. Pitarke
We report various many-body theoretical approaches to the nonlinear decay rate and energy loss of charged particles moving in an interacting free electron gas. These include pertur…
Surface and Image-Potential States on the MgB_2(0001) Surfaces
V. M. Silkin, E. V. Chulkov, P. M. Echenique
We present a self-consistent pseudopotential calculation of surface and image-potential states on for both -terminated () and -terminated () surface…