Ok, you've been eventually able to set up a correct GaN wurtzite structure. But why do you expect that a GaN monolayer embedded in vacuum is a semiconductor? Now that you have understood the structure, you should read at least few of the (many...) theoretical and experimental papers written on GaN bulk and surfaces. If I am allowed for further advice, calculations are not easy shortcuts to skip everything else. As I said above, there are tons of related papers. You may want to start with this one, which can tell you something interesting about bulk GaN and semiconductor simulations
C. G. Van de Walle and J. Neugebauer; J. Appl. Phys. 2004, 95, 3851-3879. HTH Giuseppe On Friday 06 December 2013 20:55:53 Halima Zaari wrote: > i have generate the input of one layer with vaccum 40bohr.the struture > visualized in xcryden appear to be correct but from the dos i can 't have > semicondutor behavior. > it is correct this input? > thank you in advance.any comment will be helpfull for me ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> ResearcherID: F-6308-2012
