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Volumn 85, Issue 14, 2012, Pages

Ab initio theory of phase stability and structural selectivity in Fe-Pd alloys

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EID: 84860242796     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.144201     Document Type: Article
Times cited : (38)

References (86)
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    • To avoid confusion, please note that the true DFT ground states do not change throughout the CE iterations, but the DFT convex hull does. Indeed, whether or not a given structure is a ground state of a given Hamiltonian is a fact independent of the search procedure. In contrast, members of a convex hull determined from a finite set of energies may change if other competing energies are added to the set.
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