mn掺杂薄膜第一性原理的研究 - 南京师范大学学报.pdf

34 2 () V ol. 34 No. 2 2011 6 JOU RNAL OF NAN JING NORM AL UN IV ERSITY ( N atural Sc ence Ed t on) June, 2011 M n , , ( , 2 10046 ) [ ] M n G aN ( 1010) . G a , G a N , G a- N . M n , G aN ( 10 10) M n. , M n M n N , M n- N , N M n , M n- N . M nM n3d N2p , , . , . [ ] , , , [ ] O 484. 4 [ ] A [] 1001-46 16( 2011) 02-00 34-05 First Principles Study ofM n-Doped Film Wang Jixia, Huang Guiqin, C en Guangwei ( S chool of Phy s cs and T echnology, N anj ng N orm al U n vers ty, N anj ng 2 10046, C h na) Abstract:T he atom c and electron c structure of M n-doped G aN ( 10 10) nonpo lar f lm w as nvest gated u s ng f rst-pr n- c p les calculat ons. The results show that the su rface G a a tom m oves nw ard and N atom m oves outw ard and the conse- quence o f relaxat on results n the reduct on o f the bond length of the G a- N dm ers and bond buck l ng. T o determ ne the energe t ca lly m ost favo rable dop ng s te n the ( 1010) f lm, w e also ca lculated the tota l energy fo rM n dop ng. Itw as found that the s te c lo sest to the surface s alw ays favo red. T heM n a tom and N a tom m oves nw ard sl ghtly, w h le the M n - N bond leng th s reduced as the G a- N bond at the sur face. T he phenom ena o f the buckl ng o f G a- N bond s no t ob- served fo rM n- N bond. T he results revea l a sp n po la r zed m pur ty band n band structure of M n-doped G aN ( 1010) f lm due to hyb r d zat on o fM n3d and N 2p orb tals. T heM n m pur ty bands appear n the gap of sp n-up bands, m ean ng tha t the f lm m ater a l s ha lf me tall c and su ted for sp n n jecto rs. K