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First Principles Study of Mn-Doped GaN(100) Film(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2011年02期
Page:
34-38
Research Field:
物理学
Publishing date:

Info

Title:
First Principles Study of Mn-Doped GaN(100) Film
Author(s):
Wang Jixia; Huang Guiqin; Chen Guangwei
School of Physics and Technology,Nanjing Normal University,Nanjing 210046,China
Keywords:
d iluted m agnetic sem iconductor;  film;  e lectronic structure;  geom e tric structure
PACS:
O484.1
DOI:
-
Abstract:
The atom ic and electronic structure ofM n-doped G aN ( 1010) nonpo lar film w as investigated using first-pr inc ip les calculations. The results show that the su rface Ga a tom m oves inw ard and N atom m oves outw ard and the consequence o f relaxation results in the reduction o f the bond length of the Ga- N dim ers and bond buck ling. To determ ine the energe tica lly m ost favo rable doping site in the ( 1010) film, we also ca lculated the tota l energy fo rMn doping. Itw as found that the site c lo sest to the surface is always favo red. TheM n a tom and N a tom m oves inw ard slightly, wh ile theMn - N bond leng th is reduced as the Ga- N bond at the sur face. The phenom ena o f the buckling o fGa- N bond is no t observed fo rM n- N bond. The results revea l a sp in po la rized im pur ity band in band structure ofM n-doped GaN ( 1010) film due to hyb rid ization o fM n3d and N2p orb itals. TheM n im pur ity bands appear in the gap of sp in-up bands, m eaning tha t the film m ater ia l is ha lf me tallic and suited for sp in in jecto rs.

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Last Update: 2011-06-15