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Structural and electronic properties of cubic HfO2 surfaces
G.H. Chen, Z.F. Hou, X.G. Gong
Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433, China
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                                          HfO2 ±íÃæ¼ÆËã
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      ÏÈÒÔ£¨100£©-Hf ΪÀý¼ÆËã
2.        ÔÚISCDÖÐÕÒµ½cubic-HfO2,ÓÅ»¯¾§Ìå½á¹¹          ¾§¸ñ³£Êýa=4.7  4.8  4.9  5.0  5.1  5.2  5.3  5.4  5.5
½á¹û(E-V)
103.8200 -115.935673
110.5900 -119.148061
117.6500 -121.097380
125.0000 -122.006153
132.6500 -122.060947
140.6100 -121.419122
148.8800 -120.206692
157.4600 -118.539643
166.3800 -116.507645


3.            È¡a=5.1,  ÉèISIF=3£¬×ö½á¹¹ÓÅ»¯£¬ÊÕÁ²¾«¶ÈÒª¸ß
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     5.054564137  5.054564137  5.054564137
4.
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1.000000000000000
   3.574116577215030   0.000000000000000   0.000000000000000
   0.000000000000000   3.574116577215030   0.000000000000000
   0.000000000000000   0.000000000000000  25.163692411000000
   7  12
Selective dynamics
Direct
   0.000000000000000   0.000000000000000   0.198698979399951   T   T   T
   0.000000000000000   0.000000000000000   0.399566326466650   T   T   T
   0.000000000000000   0.000000000000000   0.801301020600049   T   T   T
   0.000000000000000   0.000000000000000   0.600433673533350   T   T   T
   0.500000000000000   0.500000000000000   0.299132652933301   T   T   T
   0.500000000000000   0.500000000000000   0.700867347066700   T   T   T
   0.500000000000000   0.500000000000000   0.500000000000000   F   F   F
   0.000000000000000   0.500000000000000   0.248915816166626   T   T   T
   0.000000000000000   0.500000000000000   0.449783163233325   F   F   F
   0.000000000000000   0.500000000000000   0.650650510300024   T   T   T
   0.500000000000000   0.000000000000000   0.248915816166626   T   T   T
   0.500000000000000   0.000000000000000   0.449783163233325   F   F   F
   0.500000000000000   0.000000000000000   0.650650510300024   T   T   T
   0.000000000000000   0.500000000000000   0.751084183833374   T   T   T
   0.000000000000000   0.500000000000000   0.550216836766675   F   F   F
   0.000000000000000   0.500000000000000   0.349349489699976   T   T   T
   0.500000000000000   0.000000000000000   0.751084183833374   T   T   T
   0.500000000000000   0.000000000000000   0.550216836766675   F   F   F
   0.500000000000000   0.000000000000000   0.349349489699976   T   T   T

        ÓÅ»¯ºó½á¹¹
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huangll99: »ØÌûÖö¥ 2012-05-01 09:55:33
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