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Ab initio calculations are used to study the reduction of the work functions of tungsten (W) surfaces with one monolayer of adsorbed barium (Ba) and lithium atoms. We have carefully and systematically test the convergence of density-functional-theory (DFT) calculations in the local-density approximation or generalized-gradient approximation with a plane-wave basis set and ultra-soft pseudopotentials...
Work function is one of the most fundamental electronic properties of a metallic surface. The calculations of work function in our work were performed using density-functional-theory (DFT) in the local density approximation, with a plane wave basis set and the projector-augmented wave method, as implemented in the Vienna ab-initio simulation package. Using DFT calculations, we investigated the work...
In this work, we investigate the work functions of cathode surfaces with adsorbed atoms by using ab initio calculations. We used the standard slab geometry to model the surface systems. For the substrates, we use tungsten (W) and add atomic layers to do convergence test. It is concluded that the ab initio calculation shows that the work function of the tungsten substrate is estimated to be 4.59 eV...
Summary form only given. We study the work functions of cathode surfaces with adsorbed atoms by using ab initio calculations. We used the standard slab geometry to model the surface systems. The tungsten (W) substrates are modeled by 5-layer slabs for the W (001) orientations. This provides one surface as well as bulk regions in all of the slab, which approximate the atomic structure encountered in...
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