Computational Solid State Physics 6 Pseudopotential Potential energy
- Slides: 33
Computational Solid State Physics 計算物性学特論 第6回 6. Pseudopotential
Potential energy in crystals : periodic potential a, b, c: primitive vectors of the crystal n, l, m: integers Fourier transform of the periodic potential energy G: reciprocal lattice vectors
Summation over ionic potentials Zj: atomic number : position of j-th atom in (n, l, m) unit cell
Bragg reflection : position of the j-th atom in a unit cell Assume all the atoms in a unit cell are the same kind. : structure factor The Bragg reflection disappears when SG vanishes.
Valence states We are interested in behavior of valence electrons, since it determines main electronic properties of solids. ØValence states must be orthogonal to core states. ØCore states are localized near atoms in crystals and they are described well by the tight-binding approximation. Which kinds of base set is appropriate to describe the valence state?
Orthogonalized Plane Wave (OPW) OPW : plane wave : core Bloch function
Core Bloch function ・Tight-binding approximation
Inner product of OPW
Expansion of valence state by OPW : Extra term due to OPW base set orthogonalization of valence Bloch functions to core functions
Pseudo-potential: OPW method Fc(r’) generalized pseudo-potential
Generalized pseudopotential : pseudo wave function : real wave function
Empty core model Core region completeness
Empty core pseudopotential (r<rc) (r>rc) Ω: volume of a unit cell
Screening effect by free electrons dielectric susceptibility for metals n: free electron concentration εF: Fermi energy
Screening effect by free electrons ・screening length in metals ・Debye screening length in semiconductors
Empty core pseudopotential and screened empty core pseudopotential
Brillouin zone for fcc lattice
Pseudopotential for Al
Energy band structure of metals
Merits of pseudopotential n The valence states become orthogonal to the core states. n The singularity of the Coulomb potential disappears for pseudopotential. n Pseudopotential changes smoothly and the Fourier transform approaches to zero more rapidly at large wave vectors.
The first-principles norm-conserving pseudopotential (1) : Norm conservation First order energy dependence of the scattering logarithmic derivative
The first-principle normconserving pseudopotential (2) : spherical harmonics
The first-principle norm conserving pseudo-potential(3)
The first-principles normconserving pseudopotential (4) n Pseudo wave function has no nodes, while the true wave function has nodes within core region. n Pseudo wave function coincides with the true wave function beyond core region. n Pseudo wave function has the same energy eigenvalue and the same first energy derivative of the logarithmic derivative as the true wave function.
Flow chart describing the construction of an ionic pseudopotential
First-principles pseudopotential and pseudo wave function Pseudopotential of Au
Pseudopotential of Si
Pseudo wave function of Si(1)
Pseudo wave function of Si(2)
Lattice constant vs. total energy of Si
Energy band of Si
Problems 6 n Calculate Fourier transform of Coulomb potential and obtain inverse Fourier transform of the screened Coulomb potential. n Calculate both the Bloch functions and the energies of the first and second bands of Al crystal at X point in the Brillouin zone, considering the Bragg reflection for free electrons. n Calculate the structure factor SG for silicon and show which Bragg reflections disappear.
- Pseudopotential
- Atom ion
- Pseudopotential
- Pseudopotential
- Pseudopotential
- Volts to ev
- Electrostatic potential energy definition
- Expression for electric potential difference
- Define solid state physics
- Magnetism
- Philip hofmann solid state physics
- Philip hofmann solid state physics
- Scope of solid state physics
- Crystalline solid
- Solid state physics
- Solid state physics
- Drude model solid state physics
- Quantum number l meaning
- Www.soran.edu.iq
- Simulations for solid state physics
- Understanding solid state physics
- Philip hofmann solid state physics
- Physics 03-06 impulse and momentum answer key
- Computational methods in plasma physics
- Electrical energy equation
- Gravitational potential energy formula
- Elastic potential energy examples
- Mechanical energy
- Gravitational potential energy vs kinetic energy
- Potential kinetic energy
- Energie cinetique
- You and your friend both solve a problem involving a skier
- Potential energy
- The change in mechanical energy