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- W2024959962 abstract "Abstract We have investigated the accuracy of approximations involved in constructing a total energy tight-binding Hamiltonian for AuCu based on the linear-muffin-tin-orbital method in the atomic-sphere-approximation (LMTO-ASA). The approximations involved in constructing the tight-binding Hamiltonian are broken into four stages: (i) the use of the LMTO-ASA method, (ii) the use of only the first-order LMTO-ASA Hamiltonian, (iii) the use of non-self-consistent potential parameters, (iv) the use of a fit repulsive term. The equations of state are calculated for 11 different structures and compared at each stage of approximation. The results show that for AuCu the tight-binding Hamiltonian produces significant overbinding and errors in the equation of state." @default.
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- W2024959962 date "1997-05-01" @default.
- W2024959962 modified "2023-09-26" @default.
- W2024959962 title "Toward a total energy tight-binding Hamiltonian based on the linear-muffin-tin-orbital method" @default.
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- W2024959962 doi "https://doi.org/10.1016/s0927-0256(97)00024-4" @default.
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