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zplmff新虫 (初入文坛)
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[交流]
求GaN晶体的参数
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| 请问GaN的晶格参数以及原子坐标是多少？或者能否在MS现有结构中进行修改？多谢。 |
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*data for ICSD #25676 Coll Code 25676 Rec Date 1980/01/01 Chem Name Gallium Nitride Structured Ga N Sum Ga1 N1 ANX AX D(calc) 6.14 Title Ueber die Kristallstrukturen von Cu3 N, Ga N und In N Author(s) Juza, R.;Hahn, H. Reference Zeitschrift fuer Anorganische und Allgemeine Chemie (1938), 239, 282-287 Unit Cell 3.180(4) 3.180(4) 5.166(5) 90. 90. 120. Vol 45.24 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 Red Cell P 3.18 3.18 5.166 90 90 119.999 45.242 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ga 1 +3 2 b 0.3333 0.6667 0 1. 0 N 1 -3 2 b 0.3333 0.6667 0.375 1. 0 *end for ICSD #25676 |
3楼2008-10-08 10:28:07
2楼2008-10-08 00:11:08
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*data for ICSD #34476 Coll Code 34476 Rec Date 1980/01/01 Mod Date 1984/11/02 Chem Name Gallium Nitride Structured Ga N Sum Ga1 N1 ANX AX D(calc) 6.08 Title Crystal structure refinement of Al N and Ga N Author(s) Schulz, H.;Thiemann, K.H. Reference Solid State Communications (1977), 23, 815-819 Unit Cell 3.190(1) 3.190(1) 5.189(1) 90. 90. 120. Vol 45.73 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 R Value .026 Red Cell P 3.19 3.19 5.189 90 90 120 45.729 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Atom # OX SITE x y z SOF H Ga 1 +3 2 b -.3333 -.6667 0 1. 0 N 1 -3 2 b -.3333 -.6667 0.377(1) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Ga1 Ga3+ 0.0052(2) 0.0052(2) 0.0027(2) 0.0026(1) 0 0 N1 N3- 0.0070(8) 0.0070(8) 0.0024(9) 0.0035(4) 0 0 *end for ICSD #34476 |
4楼2008-10-08 10:28:34
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*data for ICSD #41481 Coll Code 41481 Rec Date 2002/04/01 Chem Name Gallium Nitride Structured Ga N Sum Ga1 N1 ANX AX D(calc) 6.33 Title First-principles calculation of the structural, electronic, and vibrational properties of gallium nitride and aluminum aluminum nitride Author(s) Miwa, K.;Fukumoto, A. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1993), 48, 7897-7902 Unit Cell 3.146 3.146 5.125 90. 90. 120. Vol 43.93 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 Red Cell P 3.146 3.146 5.125 90 90 119.999 43.928 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Wurtzite-type, calculated with pseudo-potentials, cp. 34476 Calculated a for zincblende-type = 4.446 Electron structure calculation The structure has been assigned a PDF number: 2-1078 Structure calculated theoretically No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Ga 1 +3 2 b -.3333 -.6667 0 1. 0 N 1 -3 2 b -.3333 -.6667 0.377 1. 0 *end for ICSD #41481 |
5楼2008-10-08 10:29:38
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