Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 21, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2121547
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Funding
- Engineering and Physical Sciences Research Council [GR/R76059/01] Funding Source: researchfish
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The use of the spin-dependent pseudopotentials has been shown to markedly enhance the transferability of the commonly used spin-neutral pseudopotential method for the study of the structural and magnetic properties of transition-metal-containing materials. Unfortunately, because the method was based on the rather expensive norm-conserving pseudopotential formalism, the method was limited to the study of fairly small systems. Here we present an extension of the spin-dependent pseudopotential method for the far more computationally advantageous ultrasoft formalism and show that it is very easy to add such a feature to any preexisting computer code. We benchmark our new method by comparing to previously published results and then apply it to the study of several relevant test cases: bulk Ni, Fe, and Co, as well as a Pd atomic wire. (c) 2005 American Institute of Physics.
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