Lattice constant, DOS, and band structure of Si: Difference between revisions
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To determine the equilibrium volume and thereby the lattice constant <math> a </math>, a series of calculations is made where <math> a </math> is swept over a range around some initial guess (below we start from <math> a = 5.43 | To determine the equilibrium volume and thereby the lattice constant <math> a </math>, a series of calculations is made where <math> a </math> is swept over a range around some initial guess (below we start from <math> a = 5.43 </math> and sweep the lattice parameter �5% in five steps). | ||
Revision as of 15:59, 9 November 2014
Lattice constant of Si
For bulk materials it is a common task in DFT calculations, given an atomic structure, to find the equilibrium volume of the unit cell. Here we study Silicon which has diamond lattice structure shown in the Figure below:
To determine the equilibrium volume and thereby the lattice constant , a series of calculations is made where is swept over a range around some initial guess (below we start from and sweep the lattice parameter �5% in five steps).
