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

• Grant number: 11/10799-0
• Support Opportunities: Research Grants - Visiting Researcher Grant - International
• Start date: August 15, 2011
• End date: September 16, 2011
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Lara Kühl Teles
• Grantee: Lara Kühl Teles
• Visiting researcher: Jürgen Furthmüller
• Visiting researcher institution: Friedrich Schiller University Jena, Germany
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil
• Associated research grant: 06/05858-0 - Theoretical study of semiconductor alloys for applications in spintronics and optoelectronics, AP.JP

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)