Computational Materials Science - eyert/course/cmsin.pdf¢  Computational Materials Science Introduction

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  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Computational Materials Science Introduction

    Volker Eyert

    Institut für Physik, Universität Augsburg

    Electronic Structure in a Nutshell

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Organization of the Course

    Mon Tue Wed Thu

    General Comp. Mat. DFT DFT LDA Science Basics Basics Introduct.

    ASW Introduction Standard Full. Pot. Miscell. Method History ASW ASW

    Background

    ASW Installation Distribution CTRL File Miscell. Program Data Files

    Cu, Be FeS2 CrO2

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Outline

    1 Motivation

    2 Calculated Materials Properties

    3 Computational Approaches

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Outline

    1 Motivation

    2 Calculated Materials Properties

    3 Computational Approaches

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Outline

    1 Motivation

    2 Calculated Materials Properties

    3 Computational Approaches

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Outline

    1 Motivation

    2 Calculated Materials Properties

    3 Computational Approaches

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    What Are We Aiming At?

    Interpretation of Experiments,

    Understanding, and

    Prediction of Materials Properties

    -10

    -8

    -6

    -4

    -2

    0

    2

    4

    6

    KWXΓLW

    (E -

    E F)

    ( eV

    )

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    What Are We Aiming At?

    Interpretation of Experiments,

    Understanding, and

    Prediction of Materials Properties

    -10

    -8

    -6

    -4

    -2

    0

    2

    4

    6

    KWXΓLW

    (E -

    E F)

    ( eV

    )

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    What Are We Aiming At?

    0 10 20 30 40 50 0 10

    20 30

    40 50

    0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 0.09 0.1 0.11

    ρv / a.u.

    Interpretation of Experiments,

    Understanding, and

    Prediction of Materials Properties

    -578.060000

    -578.055000

    -578.050000

    -578.045000

    -578.040000

    -578.035000

    -578.030000

    -578.025000

    -578.020000

    -578.015000

    -578.010000

    80 90 100 110 120 130 140 150 160 170

    Si phase stability

    fcc bcc

    sc β-tin

    dia

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Outline

    1 Motivation

    2 Calculated Materials Properties

    3 Computational Approaches

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Structural

    geometries of molecules

    crystal structures

    electron densities

    defect structures

    interface structures

    surface structures

    adsorption

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Structural

    geometries of molecules

    crystal structures

    electron densities

    defect structures

    interface structures

    surface structures

    adsorption

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Structural

    geometries of molecules

    crystal structures

    electron densities

    defect structures

    interface structures

    surface structures

    adsorption

    0 10 20 30 40 50 0 10

    20 30

    40 50

    0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 0.09

    0.1 0.11

    ρv / a.u.

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Structural

    geometries of molecules

    crystal structures

    electron densities

    defect structures

    interface structures

    surface structures

    adsorption

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Structural

    geometries of molecules

    crystal structures

    electron densities

    defect structures

    interface structures

    surface structures

    adsorption

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Structural

    geometries of molecules

    crystal structures

    electron densities

    defect structures

    interface structures

    surface structures

    adsorption

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Structural

    geometries of molecules

    crystal structures

    electron densities

    defect structures

    interface structures

    surface structures

    adsorption

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    -16532.950000

    -16532.900000

    -16532.850000

    -16532.800000

    -16532.750000

    -16532.700000

    -16532.650000

    -16532.600000

    850 900 950 1000 1050 1100 1150 1200

    E (

    R yd

    )

    V (aB 3)

    V0 = 1056.15 aB 3

    E0 = -16532.904060 Ryd

    B0 = 170.94 GPa

    Mechanical compressibility

    elastic moduli

    thermal expansion

    vibrational properties

    hardness

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Mechanical

    compressibility

    elastic moduli

    thermal expansion

    vibrational properties

    hardness

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Mechanical

    compressibility

    elastic moduli

    thermal expansion

    vibrational properties

    hardness

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    0.000000

    0.000500

    0.001000

    0.001500

    0.002000

    0.002500

    0.003000

    0.003500

    0.004000

    0.004500

    0.005000

    0.12 0.122 0.124 0.126 0.128 0.13

    Si fcc, TO(Γ) phonon

    Mechanical compressibility

    elastic moduli

    thermal expansion

    vibrational properties

    hardness

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Structural and Mechanical Properties

    Mechanical

    compressibility

    elastic moduli

    thermal expansion

    vibrational properties

    hardness

    Volker Eyert Computational Materials Science

  • Motivation Calculated Materials Properties

    Computational Approaches Summary

    Electronic, Optical and Magnetic Properties

    Electronic

    band structure metal semiconductor insulator

    band gap

    band offsets

    density distributions

    polarizabilities

    ionization energies

    electron affinities

    electrostatic potential

    work functions

    -12

    -10

    -8

    -6

    -4

    -2

    0

    2

    4

    6

    KWXΓLW (E

    - E

    V )

    (e V

    )

    Volker Eye