Introduction to Solid State theory, DFT and the APW-method - WIEN 2k

More documents

Recommendations

Info

Full-potential in LAPW (A.Freeman et al)SrTiO 3FullpotentialMuffin tinapproximation• The potential (and charge density)can be of general form(no shape approximation){ V (r ) LMV r)Y ( rˆ)KLM( r RLMiK rK e .• Inside each atomic sphere alocal coordinate system is used(defining LM)Vr IOTiO 2 rutileTi
Core, semi-core and valence statesFor example: Ti• Valences states• High in energy• Delocalized wavefunctions• Semi-core states• Medium energy• Principal QN one less than valence(e.g. in Ti 3p and 4p)• not completely confined insidesphere (charge leakage)• Core states• Low in energy• Reside inside sphere-356.6-31.7 Ry-38.3 1 Ry =13.605 eV
Page 1 and 2: Density functional theory (DFT)and
Page 3 and 4: The WIEN2k code: comments• Walter
Page 5 and 6: Unit cellAssuming an ideal infinite
Page 7 and 8: 3D lattice types:7 Crystal systems
Page 9 and 10: Bloch-Theorem:1 2 r2 V( r ) ( r
Page 11 and 12: Bloch functions:• Wave functions
Page 13 and 14: DFT vs. MBT (many body theory)
Page 15 and 16: ESSENCE OF DENSITY-FUNTIONAL THEORY
Page 17 and 18: DFT Density Functional TheoryHohenb
Page 19 and 20: Kohn-Sham equationsEToLDA, GGA 1
Page 21 and 22: DFT thanks to Claudia Ambrosch (Gra
Page 23 and 24: CoO why is GGA better than LSDA•
Page 25 and 26: Accuracy of DFT for transition meta
Page 27 and 28: Can LDA be improved ?• better GGA
Page 29 and 30: FeO: LDA vs. LDA+U vs. Hybrids vs.
Page 31 and 32: and gaps by mBJ-LDA• LDA strongly
Page 33 and 34: Hybrid functional: only for (correl
Page 35 and 36: Solving Schrödingers equation:2V(
Page 37 and 38: pseudopotential plane wave methods
Page 39 and 40: • APW (J.C.Slater 1937)• Non-li
Page 41 and 42: Slater‘s APW (1937)H HamiltonianS
Page 43: shape approximations to “real”
Page 47 and 48: An alternative combination of schem
Page 49 and 50: Summary: Linearization LAPW vs. APW
Page 51 and 52: The WIEN2k authorsAn Augmented Plan
Page 53 and 54: The first publication of the WIEN c
Page 55 and 56: In Japan• Book published byShinya
Page 57 and 58: A series of WIEN workshops were hel
Page 59 and 60: Structure: a,b,c,,,, R , ...Struct
Page 61 and 62: Self-consistent field (SCF) calcula
Page 63 and 64: • init_lapwProgram structure of W
Page 65 and 66: Workflow of a WIEN2k calculation•
Page 67 and 68: w2web GUI (graphical user interface
Page 69 and 70: Quantum mechanics at workthanks to
Page 71 and 72: TiC, three valence states at ∆Ene
Page 73 and 74: TiC, bonding and antibonding states
Page 75 and 76: TiC, TiN, TiOTiC TiN TiORigid band
Page 77: Vienna, city of musicand the Wien2k

Introduction to Solid State theory, DFT and the APW-method - WIEN 2k

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?