ISSN:
1434-6036
Keywords:
PACS. 71.20.-b Electron density of states and band structure of crystalline solids - 71.20.Ps Other inorganic compounds
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: A soft, norm-conserving pseudopotential for carbon is presented and its performance tested by calculations on atomic states and on diamond: electronic energy levels of different atomic configurations, equilibrium lattice constant, bulk modulus, and the TA(X) frozen-phonon frequency are accurately reproduced. Convergence of the total energy of diamond with the size of the plane-wave basis set is compared for several frequently used pseudopotentials, and it is shown that calculations with the reported pseudopotential can be performed at considerably lower cost than with the other norm-conserving pseudopotentials, without loosing the accuracy of the latter in predicting structural and dynamical properties. The rapid convergence of the results with the plane-wave cutoff is comparable to the performance of the Vanderbilt's ultrasoft pseudopotentials. The transferability of the pseudopotential to other electronic configurations is discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100510050126
Permalink
