| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5390278 | Chemical Physics Letters | 2006 | 4 Pages |
Abstract
The CaSiO3 triclinic crystal was studied using a quantum mechanical first principles approach. Unit cell parameters have been optimized using the local density approximation (LDA) within the density functional theory (DFT) formalism. We also have calculated the electronic band structure, optical absorption, as well as effective masses for carriers.
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Physical and Theoretical Chemistry
Authors
J.M. Henriques, E.W.S. Caetano, V.N. Freire, J.A.P. da Costa, E.L. Albuquerque,