Title :
First principles study of the electronic structure of Al/Ti:ZnO crystal
Author :
Plugaru, R. ; Plugaru, N.
Author_Institution :
Nat. Inst. for R&D in Microtechnologies-, IMT Bucharest, Romania
Abstract :
We present results of ab initio calculations in the Local (Spin) Density Approximation, L(S)DA, of the electronic structure of Al and Ti doped ZnO crystal. Whereas both dopants modify the density of states at the Fermi energy, the structure and population of the impurity band is different in the two cases. Our results predict a non magnetic ground state for Al doped ZnO crystal, with the concentration x(Al)= 2-20 at.%. In the case of Ti doping the calculations predict a magnetic ground state and we obtain a magnetic moment localized on Ti ion of 1.14, 1.20, 1.28 and 1.54 muB/Ti ion for x(Ti) = 2, 5, 10 and 20%, respectively. We discuss the results in terms of the carriers role in the interplay between conductivity and magnetism in these materials.
Keywords :
Fermi level; II-VI semiconductors; ab initio calculations; aluminium; crystal structure; density functional theory; doping profiles; electrical conductivity; electronic density of states; magnetic moments; magnetic semiconductors; semiconductor doping; space groups; titanium; wide band gap semiconductors; zinc compounds; Fermi energy; ZnO:Al; ZnO:Ti; ab initio calculation; crystal structure; density of states; doping; electrical conductivity; electronic structure; ferromagnetism; first principles study; impurity band; local spin density approximation; magnetic moment; nonmagnetic ground state; Conducting materials; Conductivity; Doping; Impurities; Lattices; Magnetic materials; Magnetic semiconductors; Stationary state; Transistors; Zinc oxide; Al/Ti-doped ZnO; L(S)DA calculations; diluted magnetic smiconductors; electronic structure;
Conference_Titel :
Semiconductor Conference, 2009. CAS 2009. International
Conference_Location :
Sinaia
Print_ISBN :
978-1-4244-4413-7
DOI :
10.1109/SMICND.2009.5336701
