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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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2楼2008-10-08 00:11:08
★ ★ ★ ★ ★
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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
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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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*data for ICSD #41483 Coll Code 41483 Rec Date 2002/04/01 Chem Name Gallium Nitride Structured Ga N Sum Ga1 N1 ANX AX D(calc) 6.08 Title Electronic, optical, and structural properties of some wurtzite crystals Author(s) Xu, Y.-N.;Ching, W.Y. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1993), 48, 4335-4351 Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1974), 10, 676-676 Unit Cell 3.19 3.19 5.189 90. 90. 120. Vol 45.73 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 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 Comments Wurtzite-type, cp. 34476 The structure has been assigned a PDF number: 2-1078 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 0.375 1. 0 *end for ICSD #41483 |
6楼2008-10-08 10:30:24
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*data for ICSD #41500 Coll Code 41500 Rec Date 2002/04/01 Chem Name Gallium Nitride - Hp Structured Ga N Sum Ga1 N1 ANX AX D(calc) 8.79 Title Role of bonding, reduced screening, and structure in the hightemperature superconductors Author(s) Falter, C.;Klenner, M.;Chen, Q. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1993), 48, 16690-16706 Unit Cell 3.985 3.985 3.985 90. 90. 90. Vol 63.28 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a Red Cell F 2.817 2.817 2.817 60 60 60 15.821 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments At 52.2 GPa transition from wurtzite- to halite-type Volume reduction from 0 to 52.2 GPa = 15 %, then 17.9 % Pressure in MPa: 60600 Structure type : NaCl 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 4 b 0.5 0.5 0.5 1. 0 N 1 -3 4 a 0 0 0 1. 0 *end for ICSD #41500 |
7楼2008-10-08 10:30:38
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*data for ICSD #41543 Coll Code 41543 Rec Date 1999/11/30 Chem Name Gallium Nitride Structured Ga N Sum Ga1 N1 ANX AX D(calc) 6.24 Title Consistent structural properties of Al N, Ga N, and In N Author(s) Wright, A.F.;Nelson, J.S. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1995), 51, 7866-7869 Unit Cell 3.162 3.162 5.142 90. 90. 120. Vol 44.52 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 Red Cell P 3.162 3.162 5.142 90 90 120 44.523 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Wurtzite type 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 0.3333 0.6667 0 1. 0 N 1 -3 2 b 0.3333 0.6667 0.377 1. 0 *end for ICSD #41543 |
8楼2008-10-08 10:30:50
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*data for ICSD #41546 Coll Code 41546 Rec Date 1999/11/30 Chem Name Gallium Nitride Structured Ga N Sum Ga1 N1 ANX AX D(calc) 6.27 Title Consistent structural properties of Al N, Ga N, and In N Author(s) Wright, A.F.;Nelson, J.S. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1995), 51, 7866-7869 Unit Cell 4.46 4.46 4.46 90. 90. 90. Vol 88.72 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF8 Wyckoff c a Red Cell F 3.153 3.153 3.153 60 60 60 22.179 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Zincblende-type The structure has been assigned a PDF number: 80-11 Structure calculated theoretically Structure type : ZnS(cF8) 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 4 c 0.25 0.25 0.25 1. 0 N 1 -3 4 a 0 0 0 1. 0 *end for ICSD #41546 |
9楼2008-10-08 10:31:03
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*data for ICSD #42000 Coll Code 42000 Rec Date 2000/07/15 Chem Name Gallium Nitride Structured Ga N Sum Ga1 N1 ANX AX D(calc) 6.38 Title Optical and structural properties of III-V nitrides under pressure Author(s) Christensen, N.E.;Gorczyca, I. Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-) (1994), 50, 4397-4415 Unit Cell 3.135 3.135 5.119 90. 90. 120. Vol 43.57 Z 2 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP4 Wyckoff b2 Red Cell P 3.135 3.135 5.119 90 90 120 43.57 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Linear muffin-tin-orbital band-structure calculations Calculated transition pressure 51.8 GPa, V/Vo=.81 for wurtzite type, .69 for NaCl-type, c/a(experimental)=1.627 Ionicity = 0.770 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 0.3333 0.6667 0 1. 0 N 1 -3 2 b 0.3333 0.6667 0.377 1. 0 *end for ICSD #42000 |
10楼2008-10-08 10:31:29
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