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

More documents

Recommendations

Info

A few solid state concepts• Crystal structure• Unit cell (defined by 3 lattice vectors) leading to 7 crystal systems• Bravais lattice (14)• Atomic basis (Wyckoff position)• Symmetries (rotations, inversion, mirror planes, glide plane, screw axis)• Space group (230)• Wigner-Seitz cell• Reciprocal lattice (Brillouin zone)• Electronic structure• Periodic boundary conditions• Bloch theorem (k-vector), Bloch function• Schrödinger equation (HF, DFT)
Unit cellAssuming an ideal infinite crystal we define a unit cell byUnit cell: a volume in space thatfills space entirely when translatedby all lattice vectors.cThe obvious choice:a parallelepiped defined by a, b, c,three basis vectors withthe best a, b, c are as orthogonalas possiblethe cell is as symmetric aspossible (14 types)abA unit cell containing one lattice point is called primitive cell.
Page 1 and 2: Density functional theory (DFT)and
Page 3: The WIEN2k code: comments• Walter
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 and 44: shape approximations to “real”
Page 45 and 46: Core, semi-core and valence statesF
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
show all

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?