We point out that only the internal features of the DFT ab initio theoretical picture of a crystal should be used in a consistent ab initio calculation of the band structure. As a consequence, we show that ground-state band structure calculations should be performed for the system in equilibrium at zero pressure, i.e. at the computed equilibrium cell volume OMEGA(th). Examples of consequences of this attitude are considered.
A NOTE ON ABINITIO SEMICONDUCTOR BAND STRUCTURES
FIORENTINI, VINCENZO
1992-01-01
Abstract
We point out that only the internal features of the DFT ab initio theoretical picture of a crystal should be used in a consistent ab initio calculation of the band structure. As a consequence, we show that ground-state band structure calculations should be performed for the system in equilibrium at zero pressure, i.e. at the computed equilibrium cell volume OMEGA(th). Examples of consequences of this attitude are considered.
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