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## Abstract

For many years, density-functional-based calculations for the total energies of substitutionally disordered alloys have been based upon the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA). However, as a result of the single-site nature of the KKR-CPA, such calculations do not take into account important local environmental effects such as charge correlations (the Madelung energy) and chemical short-range order (SRO). Here the above approach is generalized by combining the recently developed Korringa-Kohn-Rostoker nonlocal coherent-potential approximation with density functional theory, showing how these effects may be systematically taken into account. As a first application of the theory, total energy calculations for the bcc Cu50Zn50 solid solution are presented, showing how the total energy varies as a function of SRO. The fcc Cu60Pd40 and Cu77Ni23 systems are also investigated.

Translated title of the contribution | Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects |
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Original language | English |

Pages (from-to) | 165122-1 - 165122-18 |

Number of pages | 18 |

Journal | Physical Review B: Condensed Matter and Materials Physics |

Volume | 73 |

DOIs | |

Publication status | Published - Apr 2006 |

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