3.3.1. The database keywords

Here you can find detailed descriptions about the keywords and specifiers in the default parameter database input file database_nn3.in and the general definitions file database_nn3_keywords.val.

The scheme is

• keywords.val (general definitions) <== input_file.in (input file)

• database_nn3_keywords.val (general definitions) <== database_nn3.in (database file)

Valid keywords for the parameters of the default parameter database are listed in database_nn3_keywords.val. This is the place to enter new keywords if one wants to add new parameters. In principle, one should only enter into this database keywords, which are marked as required. Through this it is warranted that corresponding entries in the database actually do occur. The input parser checks this, but only their existence. Additionally, the new keywords have to be entered into keywords.val. E.g. for zinc blende materials the keyword is $binary_zb_default. On this basis, the entries in the data base database_nn3.in have to be complemented for the newly declared values for all affected known materials. This also includes the adaption of changes in the data types of already existing parameters (e.g. double ==> double_array).

Material parameters can be found in the review articles of Vurgaftman and Meyer ([VurgaftmanJAP2001], [VurgaftmanJAP2003]).