Materials Studio Basic Training - CASTEP

Materials Studio Basic Training - CASTEP

iii, Materials Studio Online Help Tutorials.,. Accelrys Basic Training, Materials Studio,., Online Help,., Materials Studio,,.., Web http://accelrys.co.jp/.,,.,,,. : support-japan@accelrys.com : 03-5532-3860 : 03-5532-3802 ( : 10:00 17:00,, ), Web FAQ (http://accelrys.co.jp/customer-support/faq.html),,. FAQ. Username: faq Password: accelryskk Version 7.0.0 c 2014.,,.

iv

v 1 AlAs.............................. 1 1.1.............................................. 2 1.2 AlAs.................................... 2 1.3 CASTEP................................. 5 1.4.......................................... 9 1.5................................. 10 2.................................. 18 2.1.................................. 18 2.2...................................... 18 2.3....................................... 19 2.4.............................................. 20 3 Ni................................... 22 3.1 Ni...................................... 22 3.2...................................... 22 3.3........................................... 24 3.4....................................... 25 4............................ 27 4.1....................... 27 4.2...................................... 27 4.3.................................. 29 4.4.............................................. 31 4.5.............................................. 32 5 CO Pd (1 1 0)................................. 33 5.1.............................................. 34 5.2 Pd................................ 35 5.3 CO.................................. 37 5.4 Pd (1 1 0).................................... 40 5.5 Pd (1 1 0).................................... 44 5.6 1x1 Pd (1 1 0) CO..................... 46 5.7 2x1 Pd (1 1 0)............................. 49 5.8...................................... 52 5.9 (DOS)................................... 52 6 BN.......................... 56 6.1.............................................. 57 6.2 CASTEP................................. 58 6.3....................................... 60 6.4 CASTEP....................... 63 6.5.......................................... 65

vi 6.6..................................... 66 A..................................... 68

1 1 AlAs : CASTEP, DOS,. : Materials Visualizer, CASTEP : (DFT),,. DFT,,,.,,,., CASTEP,. CASTEP,., : AlAs CASTEP Note: CASTEP,. Note:, Setting Organizer. Creating a project.

2 Tip:. Project Explorer, Online Help Project Explorer. 1.1 Materials Studio,. New Project, AlAs lattice OK., AlAs lattice, Project Explorer. AlAs. Project Explorer ( ), New 3D Atomistic Document, AlAs.xsd. 1.2 AlAs,,,. AlAs, F 43m 216. 2, Al As, (Fractional coordinates) (0, 0, 0) (0.25, 0.25, 0.25). 5.662 Å.. Build Crystals Build Crystal. Build Crystal.

3 1: Build Crystal dialog, Space Group tab Enter group: 216 f-43m. Tab 1. Space group information F 43m. Lattice Parameters. a 10.00 5.662. Tab Build. 2: Build Crystal dialog, Lattice Parameters tab 3D 3D.. 1 Materials Studio,, Tab.

4 Build Add Atoms. 3: Add Atoms dialog, Atoms tab,. Add Atoms, Options. Coordinate system Fractional. Atoms. Element Al. Add. Al. Element As. a, b, c 0.25. Add..,., AlAs ( ),.. Build Crystals Rebuild Crystal.... Rebuild.. Ball and Stick., Display Styles. Ball and stick.. 3D Viewer (Conventional cell). CASTEP., 2 (Primitive cell), 8.,

5,,,. Note:, (spin polarized).,. Build Symmetry Primitive Cell. 3D Viewer AlAs 4: AlAs (Conventional cell) 5: AlAs (Primitive cell) 1.3 CASTEP CASTEP Calculation, Modules CASTEP Calculation. CASTEP Calculation.

6 6: CASTEP Calculation dialog, Setup tab 7: CASTEP Geometry Options dialog AlAs. Task Geometry Optimization. Quality Fine..,. Task More..., CASTEP Geometry Optimization. Optimize Cell.. Quality. Properties. Properties,. Band structure Density of states. PDOS (Partial Density of States) Density of states Calculate PDOS

7 8: CASTEP Calculation dialog, Properties tab Band structure, More... CASTEP Band Structure Options. Path..., Brillouin Zone Path. Create,. 9: CASTEP Band Structure Options dialog 10: Brillouin Zone Path dialog AlAs 3D Viewer., Display Style Reciprocal.

8 11: AlAs Reciprocal, Transparency. Scale 33, Path Line width 5.00,.,. 12: Display Style dialog, Reciprocal tab Job Control. More..., CASTEP Job Control Options. Update every 30.0 seconds,.

9 13: CASTEP Calculation dialog, Job Control tab 14: CASTEP Job Control Options dialog, Job Control. Run, CASTEP Calculation., Project Explorer,. Job Explorer,. Job Explorer,.,., Job Explorer., 4.,,,, Energy, Forces, Stress, Displacement.,,. 1.4, : AlAs.xsd - AlAs.xtd - AlAs.castep - CASTEP AlAs.param - CASTEP

10,.param.castep., CASTEP Calculation Properties, Density of states, * DOS.param, * DOS.castep. AlAs,. CASTEP.,. AlAs.castep. Edit Find..., Find. completed successfully. Find Next.., Yes.. +-----------+-----------------+-----------------+------------+-----+ <-- BFGS Parameter value tolerance units OK? <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS de/ion 7.301922E-007 1.000000E-005 ev Yes <-- BFGS Smax 7.288842E-004 5.000000E-002 GPa Yes <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS 1.5, 5.662 Å., CASTEP. (Primitive cell), (Conventional cell),. AlAs.xsd, Build Symmetry Conventional Cell.., Lattice Parameters. 3D Viewer, Lattice Parameters. 5.731 Å, 1 %., -, 1-2%. GGA, LDA.,,. File Save Project, Windows Close All.

11,. Display Style, Reciprocal. Display style Display reciprocal lattice. Tip: Display Style Reciprocal,. Tools Brillouin Zone Path, Brillouin Zone Path. Create. CASTEP Analysis. CASTEP Analysis, Modules CASTEP Analysis. Electron density. 15: CASTEP Analysis dialog Results file: No results file available,. Project Explorer AlAs.castep. CASTEP Analysis, (Isosurface) 3D Atomistic.

12 Project Explorer AlAs.xsd. Build Symmetry Primitive Cell., CASTEP Analysis Import. Import.. 16: AlAs Display Style. Display Style, Isosurface. 17: Display Style dialog, Isosurface tab,.

13 Isovalue 0.1, Tab.. Transparency. Transparency,.,.,,., Display Options Graphics Fast render on move,. /, Display Style Isosurface Visible. Display Style, Isosurface Display style Visible., 3,. As Al As, 3, 2. 18: As Al As 3 Ctrl Shift, As, Al, As 3, Create Slices.. Color Maps. Color Maps, Color Maps, To 0.5.

14 19: Color Maps dialog 20: AlAs. CASTEP Analysis, (DOS) ( ).., d f, s p. DOS PDOS.,. AlAs BandStr.castep. CASTEP Analysis Band structure., 1. Note:. DOS, Show DOS. Partial, d f. More..., Integration method Interpolation OK. View.

15 22: CASTEP DOS Analysis Options dialog 21: CASTEP Analysis dialog, Band structure selection. 23: AlAs Tip: Integration method Smearing,,,., Fermi,., Inerpolation,, k.

16 Note:, Excel. (LDOS).. CASTEP Analysis, Density of states, Partial, d f. More..., Integration method Interpolation OK. View. AlAs.xsd Al, View. As. 24: AlAs PDOS

17 25: AlAs Al (LDOS) 26: AlAs As (LDOS) CASTEP,..

18 2 CASTEP. : Materials Visualizer, CASTEP :,,..,. 2.1 File Import, Import. Structures/semiconductors/Si.msi,. Build Symmetry Primitive Cell (Primitive cell). 27: Si (Conventional cell) 28: Si (Primitive cell) 2.2.,.

19 CASTEP Calculation, Module CASTEP Calculation, CASTEP Calculation. Task Energy, Quality Ultra-fine. Functional GGA PBE. CASTEP Calculation Electronic More..., CASTEP Electronic Options. Basis Use custom energy cutoff, 80 (Coarse), 120 (Medium), 150 (Fine), 170 (Ultra-fine), 200, 300 6. 29: CASTEP Calculation dialog, Setup tab 30: CASTEP Electronic Options dialog, Basic tab 2.3, 5. *.castep, (Total Energy). 5.castep. Ctrl+f Final energy. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial 1.01886966E+002 0.00000000E+000 2.70 <-- SCF

20 1-1.92733815E+002 8.61439993E+000 1.47310391E+002 3.74 <-- SCF 2-2.13966386E+002 6.43022737E+000 1.06162856E+001 4.47 <-- SCF 3-2.14786849E+002 6.04669649E+000 4.10231546E-001 5.31 <-- SCF 4-2.14697184E+002 6.17666720E+000-4.48327982E-002 6.35 <-- SCF 5-2.14653048E+002 6.39396259E+000-2.20677025E-002 7.60 <-- SCF 6-2.14656386E+002 6.41532372E+000 1.66877903E-003 8.99 <-- SCF 7-2.14656443E+002 6.42015035E+000 2.89096268E-005 10.31 <-- SCF 8-2.14656451E+002 6.42053581E+000 3.69777783E-006 11.24 <-- SCF 9-2.14656451E+002 6.42042338E+000 4.31087557E-008 12.18 <-- SCF 10-2.14656451E+002 6.42045342E+000 1.60084838E-008 13.26 <-- SCF 11-2.14656451E+002 6.42044076E+000 4.69870731E-009 14.49 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -214.6564510150 ev Final free energy (E-TS) = -214.6564510151 ev (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -214.6564510150 ev. E 300 ev. ( E = E total (E c ) E total (E c = 300 ev)) 1: E c (ev) E total (ev) E (ev) 80 120 150 170 200 300 E c E total. Note:,. 2.4

21 CASTEP DFT,. k FFT k Si, k. Note. k, CASTEP Calculation, Electronic More..., CASTEP Electronic Options, k-points, Custom grid parameters, Grid parameters. 2: k k-points E total (ev) Gamma 197.8277957 3x3x3 214.0435878 4x4x4 214.6586869 6x6x6 214.6612897 8x8x8 214.6613753 10x10x10 214.6613790,,..

22 3 Ni : 2.. : Materials Visualizer, CASTEP : 3.1 Ni File Import, Structures/metals/pure-metals/Ni.msi..,. Build Symmetry Primitive Cell. 31: Ni (Coventional cell) 32: Ni (Primitive cell) 3.2 ( ).,. 2 DFT,.

23 CASTEP Calculation, Modules CASTEP Calculation, CASTEP Calculation. Task Energy, Quality Medium. Functional GGA PW91. Metal. Spin polarized, Run. 33: CASTEP Calculation dialog, Setup tab., Ni 3. Modify Electronic Configuration, Electronic Configuration. Spin Formal Spin Spin state: High. Note: Ni Hund 2,, CASTEP Calculation Spin polarized, Use formal spin as initial, Initial spin 2. 3 Hund Ni: (3d ) 5 (3d ) 3 (4s ) 1 (4s ) 1, N ve = 10, N = 6, N = 4. CASTEP Ni (N ve ) 10. Ni (fcc), 1 atom/primitive cell.

24 34: Electronic Configuration dialog, Spin tab CASTEP Calculation Spin polarized. CASTEP Calculation Properties Density of states, Calculate PDOS, Run. 35: CASTEP Calculation dialog, Setup tab 36: CASTEP Calculation dialog, Setup tab 3.3 4 Magnetic Moment Distribution of Nickel Metal, H.A. Mook, Phys. Rev. 146, 495 (1966).

25 3: E total Magnetic moment (µ B ) Unpolarized 1356.539316906 ev - Polarized 1356.596859962 ev 0.622 (Expt.: 0.656 4 ) 3.4 Up Down. CASTEP Analysis. Density of states, Partial, f. Display DOS Alpha and Beta, View. 37: CASTEP Analysis dialog, Setup tab Up Down PDOS.

26 38: Ni Up Down.

27 4 : (, ). : Materials Visualizer, CASTEP : 4.1. File Import, Structures/ceramics/diamond.msi ( ), Structures/ceramics/graphite.msi ( ).,,., Build Symmetry Primitive Cell. 39: 40: 4.2,.,.

28 3D Atomistic Display Style. Atoms, Ball and Stick.. CASTEP. CASTEP Calculation, Modules CASTEP Calculation, CASTEP Calculation. Task Energy, Quality Fine. Functional LDA CA-PZ. 41: CASTEP Calculation dialog, Setup tab Properties, Optical properties. Run,.

29 42: CASTEP Calculation dialog, Properties tab Note: (Fermi level ). CASTEP Calculation Properties Optical Properties, Empty bands. 12. 4.3,. CASTEP Analysis, Modules CASTEP Analysis, CASTEP Analysis. Optical properties. Optical properties Calculation Polarized. Polarization 1.0, 0.0, 0.0. View properties Function Absorption, Units nm.

30 43: CASTEP Analysis dialog, Optical selection, a nm. CASTEP Analysis Calculate...xgd,..xgd View...

31 44: 45: ( 350-800 nm ).,.. 4.4

32,., CASTEP Analysis Calculation Polarized, Polarization (0, 0, 1) (1, 0, 0),. ( ). 46: 4.5 Polarized:. Unpolarized:.,. Polycrystalline:..

33 5 CO Pd (1 1 0) : CASTEP. : Materials Visualizer, CASTEP :, CO Pd (1 1 0). Pd.,., :, (short bridge site). (coverage) 1 ML (mono layer). 1 ML, CO, CO. (1x1) (2x1),. 47: Pd Pd (1 1 0). (1 1 0).

34,, CASTEP., CO Pd (1 1 0)., : Pd CO Pd (1 1 0) Pd (1 1 0) CO 1x1 Pd (1 1 0) 2x1 Pd (1 1 0) (DOS) Note:, Setting Organizer. Creating a project. Tip:. Project Explorer, Online Help Project Explorer. 5.1 Materials Studio,. New Project, CO on Pd OK., CO on Pd, Project Explorer. 5., 5.

35 Project Explorer, New Folder. 4. Rename, Pd bulk.,, Pd (1 1 0), CO molecule, (1x1) CO on Pd (1 1 0), (2x1) CO on Pd (1 1 0). 5.2 Pd Pd Materials Studio. Project Explorer Pd bulk, Import... Import Document. Structures/metals/pure-metals Pd.msi. Pd. Ball and Stick. Pd.xsd 3D Viewer Display Style, Display Style. Atoms Ball and Stick,. Pd CASTEP. CASTEP Calculation, Modules CASTEP Calculation. CASTEP. 48: CASTEP Calculation dialog, Setup tab. Quality Medium Fine..

36 Task Energy Geometry Optimization. More..., CASTEP Geometry Optimization, Optimize cell,. 49: CASTEP Geometry Optimization Options dialog Run. Primitive cell. Yes..,,,., Pd (1 1 0), Primitive cell Conventional cell. Project Explorer Pd CASTEP GeomOpt Pd.xsd. Build Symmetry Conventional Cell.,. File Save Project, Window Close All. Project Explorer, Pd.xsd. 3D Viewer Lattice Parameters. Lattice Parameters. a 3.94 Å. 3.89 Å.

37 Lattice Parameters Pd.xsd. 5.3 CO CASTEP. CO,. Project Explorer CO molecule, New 3D Atomistic Document. CO.xsd. 3D Viewer. Build Crystal, CO. Build Crystals Build Crystal, Build Crystal. Lattice Parameters, cell Length a, b, c 8.00. Build. 50: Build Crystal dialog, Lattice Parameters tab 3D Viewer. Build Add Atoms, Add Atoms. CO 1.1283 Å. Cartesian, CO. Add Atoms Options. Coordinate system Cartesian. Atoms. Add.

38 51: Add Atoms dialog, Options tab. Element O. x y 0.000. z 1.1283. Add,. 52: Add Atoms dialog, Atoms tab

39 53: CO. CASTEP Calculation.,. Setup More..., CASTEP Geometry Optimization. Optimize cell,. CASTEP Calculation Electronic, k-point set Fine Gamma. 54: CASTEP Calculation dialog, Electronic tab

40 Properties Density of states. k-point set Gamma Calculate PDOS. Run., Yes. 55: CASTEP Calculation dialog, Properties tab.. Note:,,, Yes, No. 5.4 Pd (1 1 0), Pd. File Save Project, Window Close All. Pd bulk/pd CASTEP GeomOpt Pd.xsd. 2., 2 (vacuum slab). Build Surfaces Cleave Surface, Cleave Surface. Cleave plane (h k l) -1 0 0 1 1 0 5, Tab. Fractional Thickness 1.5. Cleave. 5.

41 56: Cleave Surface dialog, Surface box tab 3D Atomistic, 2., CASTEP 3. Vacuum Slab. Build Crystals Vacuum Slab..., Build Vacuum Slab Crystal. Vacuum thickness 10.00 8.00, Build. 57: Build Vacuum Slab Crystal dialog 2 3,.. Lattice Parameters, Advanced, Re-orient to standard..

42 58: Lattice Parameters dialog. z. Display Style, Lattice. Display style, Style Default Original.. Up ( ) 2.. 59: Pd (1 1 0) z Pd Pd., d 0.. View Explorers Properties Explorer. FractionalXYZ x=0.5 y=0.5 Pd. XYZ, z.

43 z 1.391 Å,. XYZ Cartesian z FractionalXYZ. Note: (1 1 0), d 0 d 0 = a 0 8.,,. Shift, Pd. Modify Constraints, Edit Constraints. Fix fractional position,. 60: Edit Constraints dialog 3, 2.. 3D Viewer. Display Style, Atoms Coloring Color by Constraint. 3D Viewer :

44 61: Pd (1 1 0) Color by Element,. Pd (1 1 0) (1x1) CO Pd (1 1 0). File Save As.... Pd (1 1 0) Save. (1x1) CO on Pd (1 1 0), (1x1) CO on Pd (1 1 0). File Save Project, Window Close All. 5.5 Pd (1 1 0) Pd (1 1 0). Project Explorer, Pd (1 1 0) Pd (1 1 0).xsd. CASTEP Calculation, CASTEP Geometry Optimization Options. Optimize cell, CASTEP Geometry Optimization Options., Electronic. Electronic, More..., CASTEP Electronic Options. Basis, Use custom energy cutoff, 340.0 6. k-points, Custom grid parameters, Grid parameters a 3, b 4, c 1,. 6 340 ev,.

45 62: CASTEP Electronic Options dialog, Basis tab 63: CASTEP Electronic Options dialog, k- points tab. CASTEP Calculation Properties. Density of states, Calculate PDOS. More... CASTEP Density of States Options, DOS k-points Custom grid parameters, Grid parameters a 3, b 4, c 1..

46 64: CASTEP Calculation dialog, Properties tab 65: CASTEP Density of States Options dialog. Run., No..,.,. File Save Project, Window Close All. 5.6 1x1 Pd (1 1 0) CO (1x1) CO on Pd (1 1 0). Project Explorer (1x1) CO on Pd (1 1 0), (1x1) CO on Pd (1 1 0).xsd. CO., Pd (1 1 0) CO.

47 66: YZ Pd (1 1 0) CO. Original Display style.. Pd C (d Pd C ) 1.93 Å. Add Atoms, Cartesian Rractional, Fractional, x C, y C, z C. x C y C, y C = 0.5 x C = 0, z C., z Pd C z Pd Pd 2. z Pd Pd, a 0 2, 2.786 Å. z Pd C, z Pd C = d 2 Pd C 1 8 a2 0, 1.336 Å. z Pd C z Pd Pd z C 4.122 Å.,, Fractional. 3D Atomistic, Lattice Parameters. c. Factional z, z C (4.122 Å) c (10.78574 Å). 0.382. Add Atoms, Options. Coordinate system Fractional. Atoms, Elemet C, a 0.0, b 0.5, c 0.382. Add., Measure/Change. Measure/Change Pd C., Distance.. Add Atoms Element O.

48, Pd (1 1 0) CO 1.15 Å. Fractional, 0.107, Fractional z (0.382), z 0.489. c 0.489, Add.. Pd (1 1 0) P1, CO,. Find Symmetry,,. Find Symmetry, Find Symmetry. Find Symmetry, Impose Symmetry. PMM2. 67: Find Symmetry dialog Display Style, Lattice. Style Default. Atom Ball and stick,..

49 68: 1x1 CO on Pd (1 1 0), (2x1) CO on Pd (1 1 0). File Save,, Save As.... (2x1) CO on Pd (1 1 0) (2x1) CO on Pd (1 1 0).xsd.. File Save Project, Window Close All. Project Explorer (1x1) CO on Pd (1 1 0) (1x1) CO on Pd (1 1 0).xsd. CASTEP Calculation.. Run,., 1. 5.7 2x1 Pd (1 1 0), (2x1) CO on Pd (1 1 0) 3D Atomistic. Project Explorer (2x1) CO on Pd (1 1 0) (2x1) CO on Pd (1 1 0).xsd. 1x1, Supercell 2x1. Build Symmetry SuperCell Supercell. b 2, Create Supercell,..

50 69: 2x1 CO on Pd (1 1 0), CO., y = 0.0 CO A, y = 0.5 CO B. B. Properties Explorer, XYZ property X 0.6. B, X 1.2. A. A. Properties Explorer, XYZ property, X 0.6. A, X 1.2. z : 70: 2x1 CO on Pd (1 1 0), Pd C C O. A, Properties Explorer, FractionalXYZ property Z 0.369. B. Pd C., Measure/Change C O.

51 Measure/Change C O., Distance. A 3D Viewer Selection Mode. Properties Explorer, Filter Distance., ( ) Distance property 1.15 Å. B. 7. 71: 2x1 Co Pd (1 1 0). Find Symmetry, Find Symmetry, Impose Symmetry. PMA2... File Save. CASTEP Calculation.,, k-points. 7, A Fractional, (0.652, 0.0, 0.369), (0.775, 0.0, 0.466), B Fractional, (0.348, 0.5, 0.369), (0.225, 0.0, 0.466).

52 Electronic, More..., CASTEP Electronic Options. k-points, Custom grid a 2, b 3, c 1. CASTEP Electronic Options. CASTEP Calculation Properties. Density of states. More... CASTEP Density of States Options, DOS k-points Custom grid parameters, Grid parameters a 2, b 3, c 1. CASTEP Density of States Options. CASTEP Calculation Run..,. 5.8, E chem. : E chem = 0.5 E (2x1) CO on Pd (1 1 0) E Pd (1 1 0) E CO molecule (1) CO, CO. E repulsion : E repulsion = 0.5 E (2x1) CO on Pd (1 1 0) E (1x1) CO on Pd (1 1 0) (2), CASTEP. Project Explorer CO molecule/co CASTEP GeomOpt CO.castep. Ctrl+f BFGS: Final Enthalpy.,. 4: Total Energy (ev) CO molecule Pd (1 1 0) (1x1) CO on Pd (1 1 0) (2x1) CO on Pd (1 1 0) E chem E repl, E chem E repulsion., 1.87 ev 0.06 ev. 5.9 (DOS)

53 (DOS)., CO Pd (1 1 0)., CO, Pd (1 1 0) CO. Project Explorer CO molecule/co CASTEP GeomOpt CO.xsd. CASTEP, Analysis, CASTEP Analysis. Density of states. Partial, f. View. CO PDOS. 72: CO PDOS, Pd(1 1 0).xsd (1x1) CO on Pd(1 1 0).xsd.

54 73: Pd (1 1 0) PDOS 74: (1x1) CO on Pd(1 1 0) PDOS CO, CO ( 20 ev, 5 ev, 2.5 ev). Pd PDOS.

55 (1x1) CO on Pd(1 1 0).xsd CO. PDOS, Pd,,,. 75: Pd (1 1 0) CO LDOS.

56 6 BN : CASTEP. : Materials Visualizer, CASTEP : (DFT),. 8., DFT,,,,, Bethe-Salpeter (TDDFT),., -,, DFT.,.,,,.,,,.,.,,. CASTEP,,. CASTEP., X.,.,.,,.,., CASTEP. CASTEP, 8 Gao, S-P.; Pickard, C.J.; Payne, M.C.; Zhu, J.; Yuan, J. Theory of core-hole effects in 1s core-level spectroscopy of the first-row elements, Phys. Rev. B 77, 115122 (2008).

57., : CASTEP CASTEP Note:, Setting Organizer. Creating a project. Tip:. Project Explorer, Online Help Project Explorer. 6.1 Materials Studio,. New Project, BN OK., BN, Project Explorer. BN. File Import..., Import Document. Structures/semiconductors/BN.msi, Open. 3D Viewer,., 8, 2 (Primitive cell).,.,. Note:, (spin polarized).,.

58 Build Symmetry Primitive Cell. Primitive cell. 76: BN 6.2 CASTEP CASTEP Calculation, Modules CASTEP Calculation. CASTEP Calculation. 77: CASTEP Calculation dialog, Setup tab 78: CASTEP Calculation dialog, Electronic tab CASTEP Calculation Setup, Task Energy, Quality Medium.

59 Quality,.,. Electronic Pseudopotentials On the fly. On the fly (OTF).., Properties,. Properties Core level spectroscopy, Energy range 40 ev. 79: CASTEP Calculation dialog, Properties tab Core level spectroscopy Energy range 40 ev, 40 ev. Job Control More... CASTEP Job Control Options. Update interval 30.0 s.

60 80: CASTEP Calculation dialog, Job Control tab 81: CASTEP Job Control Options dialog, Job Control. Run,. Project Explorer,.. Job Explorer.,,.,. BN.xsd -. BN.castep - CASTEP. BN EELS.castep -. BN.param, BN EELS.param -.. Project Explorer BN CASTEP Energy. 6.3,,.,,,, 32. Note:,.

61,, Primitive cell. BN.xsd. Build Symmetry Redefine Lattice, Redefine Lattice. A -3 1 1, B -1-1 3, C 1 1 1. Redefine. File Save As..., BN N hole.xsd., BN B hole.xsd. Window Close All, Project Explorer BN N hole.xsd. 82: Redefine Lattice dialog 83: BN

62,.. Modify Electronic Configuration, Electronic Configuration. Core Hole Shell 1s,. Build Symmetry Find Symmetry..., Find Symmetry. Options Use these properties to distinguish symmetry images:, CoreShellWithHole. Find Find Symmetry, Impose Symmetry.. 84: Electric Configuration dialog, Core Hole tab

63 85: Find Symmetry dialog, Options tab 86: BN N hole,. BN B hole.xsd. File Save Project. 6.4 CASTEP,.

64 BN N hole.xsd. CASTEP Calculation. Electronic Use Core hole. Run Primitive Cell, Yes,. 87: CASTEP Calculation dialog, Electronic tab 88:,.,. BN B hole.xsd, CASTEP Calculation Run,. File Save Project, Window Close All.

65 6.5 CASTEP. BN CASTEP Energy/BN.xsd, N. CASTEP, Analysis, Modules CASTEP Analysis, CASTEP Analysis. 89: CASTEP Analysis dialog, Core level spectroscopy selection 90: CASTEP EELS Analysis Options dialog Core level spectroscopy, BN EELS.castep Results file. Spectrum 1s (K1), Type Absorption. More..., CASTEP EELS Analysis Options, Instrumental Smearing 0.8 ev,. 1s (K1) 1s.,,. Smearing. BN, (Polarized), (Unpolarized),. View. BN.,.

66 BN CASTEP Energy/BN.xsd B, View. BN. 1s,.. BN N hole CASTEP Energy/BN N hole.xsd. CASTEP Analysis Atom Selection Atom Selection. Select by Property Contains Core Hole, Select. 91: Atom Selection dialog 1s. CASTEP Analysis View. BN B hole CASTEP Energy/BN B hole.xsd,, CASTEP Analysis. 6.6 BN, 4, 9. 9 Jaouen et al., Microsc. Microanal. Microstruct., 6, 127 (1995)

67 Expt. 9 Expt. 9 Intensity (Arb. units) without Core Hole with Core Hole Intensity (Arb. units) without Core Hole with Core Hole 0 10 20 30 40 50 60 70 Energy (ev) 0 10 20 30 40 50 60 70 Energy (ev) 92: 1s 93: 1s.

68 A Materials Studio 3D Viewer 3D Viewer, Seletion, Rotation, Zoom, Translation.,. Chart Viewer..,.,. Tip:,,.

69