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- W2063106618 startingPage "1654" @default.
- W2063106618 abstract "Band-structure calculations frequently use an occupation-number broadening method to approximate integrals involving the electronic density of states. The underlying assumptions of these techniques are frequently unstated and can lead to erroneous results. In particular, a sampling of recent papers shows that very few authors check the behavior of the integrals as a function of the broadening parameter (``temperature''). The correct temperature for one calculation may not be correct for another calculation in the same system. This paper uses a tight-binding calculation of the elastic constants in Niobium as an example of what can happen when the broadening parameter is not carefully applied." @default.
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- W2063106618 date "2000-01-15" @default.
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- W2063106618 title "Occupation-number broadening schemes: Choice of “temperature”" @default.
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- W2063106618 doi "https://doi.org/10.1103/physrevb.61.1654" @default.
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