LDA-1/2 method applied for obtaining semiconductors and nanocompounds properties

Abstract

The work will be performed following the subjects: 1) Optimization of VASP code in GMSN machines; 2) Mini course of VASP program considering mainly new functional and method of energy gap correction; 3) Validation of LDA-1/2 method for several system as surfaces, diluted magnetic semiconductors, etc; 4) Continue the studies and the discussions about the electronic, thermodynamic, and structural properties of alloys, involving the oxides, as MgZnO, CdZnO; 5) Continue the studies and the discussions about semiconductors doped with transition metal ions; and also digital magnetic heterostructures based on these systems; 6) Continue the studies and the discussions about the nanowires and quantum dots: ab initio calculations with gap correction; 7) To start the correlation between the LDA-1/2 method with other methods as GW, hybrid functional, etc. (AU)