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University Class with MatSQ

Virtual Lab Inc.

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Advanced Physics (Spring, 2021)

  • In this lecture, we understand various physical phenomena that occur in solids and cultivate the ability to be applied in industries/research centers through clear concepts and practices of advanced physics.

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  • Also, theoretical and practical (hands-on) lectures are given by the class room, such as solid state physics, modern physics, and quantum mechanics and practical topics dealt with in industry and research institutes.

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Week I. Introduction

Week II. Crystallography

Week III. Introduction to First Principles Calculation I

Week IV. Introduction to First Principles Calculation II

Week V. Electronic Structure Calculation (Theory)

Week VI. Electronic Structure Calculation (Tutorials) I

Week VII. Electronic Structure Calculation (Tutorials) II

Week VIII. Mid-term

Week IX. Optical Properties (Theory and Tutorials)

Week X. Molecular Dynamics (Theory and Applications)

Week XI. Molecular Dynamics (Tutorials)

Week XII. Thermal Properties (Theory and Tutorial)

Week XIII. Machine Learning

Week XIV. Final-term

Advanced Physics (Spring, 2021)

Syllabus

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Feasible Calculations in MatSQ

Advanced Physics (Spring, 2021)

  • Structural Relaxation
  • Energetics
    • Cohesive Energy
    • Adsorption Energy
    • Surface Energy
    • Stacking Fault Energy
    • Formation Energy
    • Bulk Modulus
    • …
  • Electronic Structure Calculation
    • (Partial, Local) Density of states
    • Band Structure
    • Fatband (Projected Band Structure)
    • Charge Density
    • …
  • Vibrational Properties (Phonon)
    • Phonon Density of states
    • Phonon Dispersion
    • Dielectric Constant
    • Effective Charge
    • Electron-Phonon Coefficient
  • Mechanical Properties
    • Bulk Modulus
    • Elastic Constants
    • Stress-Strain Curve
  • Optical Properties
    • Dielectric Function
    • Absorption Coefficient
    • Refractive Index
    • Joint Density of States

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Week II. Crystallography

  1. Understand “crystal” and “non-crystal” : Periodic Boundary Condition
  2. Build crystal structure
  3. Build surface (Cleave)
  4. Molecule adsorption
  5. Generate defect (Doping, Vacancy, Interstitial)
  6. Build 2D layer structure (e.g., graphene)

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Build Surface (Cleave)

  • Concept

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For generating the surface in a different direction, use the Cleave menu. This menu gives a function to cut s surface according to the miller index. The surface cut according to the miller index becomes a new ab plane.

Week II. Crystallography

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Build Surface (Cleave)

  • Procedure

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  1. Model the Primitive cell
  2. Enter the Miller Index and Max-z value on the ‘Cleave’ menu, and select desire structure
  3. Make supercell on the ‘Clone’ menu
  4. Add some vacuum (minimum 10 Å)

Week II. Crystallography

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1. Model the Primitive cell (Bulk Aluminum)

Week II. Crystallography

https://www.materialssquare.com/work/27580

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2. Enter the Miller Index and Max-z value on the ‘Cleave’ menu, and select desire structure

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Week II. Crystallography

https://www.materialssquare.com/work/27580

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3. Make supercell on the ‘Clone’ menu

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Week II. Crystallography

https://www.materialssquare.com/work/27580

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4. Add some vacuum (minimum 10 Å)

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Week II. Crystallography

https://www.materialssquare.com/work/27580

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Cohesive Energy

  • Definition

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The energy for bonding can be calculated using the difference between a bonded structure and a dissociated one. This energy, which is necessary to separate an atom from the solid, is called cohesive energy

Week III. Introduction to First Principles Calculation I

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Cohesive Energy

  • Calculation Procedure

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  1. Calculate total energy of bulk (EBulk)
  2. Calculate total energy of an atom (Eisolated atom)

3) Ecoh = Ebulk/Natoms - Eisolated atom

Week III. Introduction to First Principles Calculation I

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1. Simulation Modeling (Bulk Si)

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24263

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2. Total Energy Calculation (Bulk Si)

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24263

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3. Simulation Modeling (Si atom)

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24263

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4. Total Energy Calculation (Si atom)

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24263

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5. Cohesive Energy

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24263

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Density of states

  • Definition

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The number of different electron states allowed to occupy at a particular energy level, i.e. the density of electrons that can be at a particular energy.

(Units : states/eV/Ω)

Experimental measurement : Photoemission spectroscopy (PES)

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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1. Simulation Modeling (Bulk Si)

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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2. Structural Relaxation

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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3. DOS Calculation

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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4. Results Visualization

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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Band Structure

  • Definition

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Band structure is a method of describing information about the electron energy level of a crystal structure for two quantum numbers, a Bloch vector k and a band index n.

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It is possible to calculate the electrical/optical/magnetic properties of the crystal.

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Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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1. Simulation Modeling (Bulk Si)

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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2. Structural Relaxation

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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3. Band Structure Calculation

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264

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4. Results Visualization

Week III. Introduction to First Principles Calculation I

https://www.materialssquare.com/work/24264