PrimeColor Software Publications
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User's Guide: Crystal
and Electronic Structure Analysis Using CAESAR, 1998.
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The following is the contents of the manual:
Preface
1 Analysis of crystal and electronic structures
1.1 Introduction
1.2 Extended Hückel method of electronic structure calculations
1.2.1 Strengths and weaknesses of the EHTB method
1.2.2 Parameters of the EHTB method
1.3 General features of CAESAR
References
2 Installation and running of the CAESAR package
2.1 Installation
2.2 Licensing
2.3 Running the programs of CAESAR
2.3.1 Analysis of crystal structure
2.3.2 Analysis of molecular electronic structure
2.3.3 Analysis of crystal electronic structure
2.3.4 Analysis of Fermi surface
2.3.5 Analysis of electron density plots
2.4 Launching the programs from the CAESAR logo page
3 Crystal structure analysis and editing
3.1 Crystal structure analysis program Builder
3.2 Creating a crystal structure
3.3 Displaying and analyzing a crystal structure
3.4 Editing a crystal structure
3.5 Changing display options
3.6 Examples
3.6.1 Hexagonal graphite
3.6.2 k-(BEDT-TTF)2Cu(NCS)2
3.6.3 KxWO3
3.6.4 Tl2Mn2O7
4 Electronic structures of molecules and solids
4.1 Introduction
4.2 Electronic structures of molecules
4.2.1 Molecular orbital theory
4.2.2 Population analysis
4.2.3 Fragment molecular orbital analysis
4.2.4 Density of states
4.3 EHTB calculations
4.4 Electronic structures of solids
4.4.1 Bloch orbitals
4.4.2 First primitive zone
4.4.3 Crystal orbitals
4.5 Describing electronic structures of solids
4.5.1 Dispersion relations
4.5.2 Fermi level and k-point sets
4.5.3 Density of states
4.6 Partially filled bands
4.6.1 Normal metallic versus magnetic insulating states of a partially filled band
4.6.2 Normal metallic states and Fermi surfaces
4.6.3 Effective mass
4.7 States derived from a metallic state
4.7.1 Fermi surface nesting
4.7.2 Orbital mixing and new states
4.7.3 CDW instability
4.7.4 Superconducting state
References
5 Molecular orbital calculations and analysis
5.1 MO calculation program MC
5.2 Creating an input file filename.MI
5.2.1 Basic parameter-setting for filename.MI
5.2.2 Advanced parameter-setting for filename.MI
5.2.3 Modifying filename.MI
5.3 Output file filename.MO
5.4 Limitations of MC
5.5 MO analysis program MP
5.6 Examples
5.6.1 Interaction between donor molecules in the (BEDT-TSF)2KHg(SCN)4 salt
5.6.2 Oxidation state of Au in (Et4N)4Au2Te12
5.6.3 Magnetic interactions between the V4+ ions in [H2N(CH2)4NH2]V4O9
References
6 Electronic band structure calculations
6.1 Introduction
6.2 Creating an input file filename.BI
6.2.1 Basic parameter-setting for filename.BI
6.2.2 Advanced parameter-setting for filename.BI
6.2.3 Editing filename.BI
6.3 Output files of the BC program
6.4 Limitations of BC
6.5 Examples
References
7 Property calculations and analysis
7.1 Introduction
7.2 Property calculation program PC
7.2.1 Input file filename.PI
7.2.2 Editing an input file
7.2.3 Limitations of PC
7.3 Property analysis program PP
7.3.1 Input file filename.PG
7.3.2 Display options of PP
7.3.3 Limitations of PP
7.4 Examples
7.4.1 Polyacetylene
7.4.2 Graphite
7.4.3 h-ZrRuP and o-ZrRuP
7.4.4 KxWO3
References
8 Fermi surface calculations and analysis
8.1 Introduction
8.2 Fermi surface calculation program FC
8.2.1 Input file filename.FI
8.2.2 Editing an input file
8.2.3 Output files of FC
8.2.4 Limitations of FC
8.3 Fermi surface display program FP
8.3.1 Display and analysis options of FP
8.3.2 Limitations of FP
8.4 Examples
8.4.1 (BEDT-TTF)2KHg(SCN)4 and (BEDT-TSF)2KHg(SCN)4
8.4.2 k-(BEDT-TTF)2Cu(NCS)2
8.4.3 KxWO3
References
9 Electron density plot calculations and display
9.1 Introduction
9.2 Electron density calculation program DC
9.2.1 STM image simulation
9.2.2 AFM image simulation
9.2.3 Input file filename.DI
9.2.4 Editing an input file filename.DI
9.2.5 Output files of DC
9.2.6 Limitations of DC
9.3 Electron density display program DP
9.4 Examples
9.4.1 Graphite
9.4.2 b-Nb3X8 (X = Cl, Br, I)
9.4.3 (100) Surface of SrTiO3
References
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Selected recent
publications that made use of the CAESAR program package
The publications listed above are of ude CAESAR package
On structure and bonding
On organic conducting salts
On magnetic solids and spin exchange interaction
On scanning tunneling and atomic force microscopy
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