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First Principles Prediction of Structural Properties and Pressure Dependence of the Charge Density and Energy Gaps in Diamond
Author(s) -
Rodríguez C. O.,
Casali R. A.,
Blanć E. L. Peltzer Y,
Cappannini O. M.
Publication year - 1987
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221430214
Subject(s) - pseudopotential , diamond , ab initio , transferability , charge (physics) , charge density , band gap , statistical physics , materials science , physics , thermodynamics , condensed matter physics , quantum mechanics , mathematics , statistics , logit , composite material
The possibility of predicting from first principles structural properties of solids has always been an aim of quantum theory of solids. These predictions are possible at present, and one also obtains a detailed description of many other microscopic properties. Using the ab‐initio pseudopotential approach a determination of the total energy and structural properties of diamond are made showing good agreement with experimental values. A detailed study is also given of the volume dependence of the forbidden X‐ray structure factor F (222) and of the pressure dependence of real space charge density and of different energy gaps. An analysis of the importance of transferability (norm‐conservation) of the input potentials is made.