Saturday, 5 December 2020

What is metal-to-insulator transition and origin of the problem?

What is metal-to-insulator transition? 

Why strong-static correlation is responsible for this transition?

To answer this question, we must first look at the band structure picture of solid state materials.

Our basic understanding on the band structure theory is as follows:

The electronic states form bands in materials and there is an energy level called Fermi energy which determines weather a material is metal or insulator. 

If the Fermi energy lies inside a band, this allows free movement of electrons and thus it is a metal. If the Fermi energy lies in forbidden states (in the gap) it acts as insulator. 

However, it was found that certain materials are insulators even though their Fermi level lies inside the bands. One of the examples is NiO.  It was explained that the strong interactions (electrostatic interactions by nature) make the movement of electrons extremely difficult. This interaction is termed as strong-correlation. Because of this strong-correlation, the a material actually act as an insulator (metal-to-insulator transition has occurred) even though it should act as a metal.

A clear note has been given in the general discussion of "Metal-insulator transitions" by Masatoshi Imada, Atsushi Fujimori and Yoshinori Tokura, Reviews of Modern Physics, Vol. 70, No. 4, October 1998 of Tokyo University, Japan. 

Here is an excerpt from this Masatoshi Imada et al, Reviews of Modern Physics, Vol. 70, No. 4, October 1998.

"The first successful theoretical description of metals, insulators, and transitions between them is based on noninteracting or weakly interacting electron systems. The theory makes a general distinction between metals and insulators at zero temperature based on the filling of the electronic bands: For insulators the highest filled band is completely filled; for metals, it is partially filled. In other words, the Fermi level lies in a band gap in insulators while the level is inside a band for metals. In the noninteracting electron theory, the formation of band structure is totally due to the periodic lattice structure of atoms in crystals. This basic distinction between metals and insulators was proposed and established in the early years of quantum mechanics (Bethe, 1928; Sommerfeld, 1928; Bloch, 1929). By the early 1930s, it was recognized that insulators with a small energy gap between the highest filled band and lowest empty band would be semiconductors due to thermal excitation of the electrons (Wilson, 1931a, 1931b; Fowler, 1933a, 1933b). More than fifteen years later the transistor was invented by Shockley, Brattain, and Bardeen. 

Although this band picture was successful in many respects, de Boer and Verwey (1937) reported that many transition-metal oxides with a partially filled d-electron band were nonetheless poor conductors and indeed often insulators. A typical example in their report was NiO. Concerning their report, Peierls (1937) pointed out the importance of the electron-electron correlation: Strong Coulomb repulsion between electrons could be the origin of the insulating behavior. According to Mott (1937), Peierls noted 

‘‘it is quite possible that the electrostatic interaction between the electrons prevents them from moving at all. At low temperatures the majority of the electrons are in their proper places in the ions. The minority which have happened to cross the potential barrier find therefore all the other atoms occupied, and in order to get through the lattice have to spend a long time in ions already occupied by other electrons. This needs a considerable addition of energy and so is extremely improbable at low temperatures.’’

These observations launched the long and continuing history of the field of strongly correlated electrons, particularly the effort to understand how partially filled bands could be insulators and, as the history developed, how an insulator could become a metal as controllable parameters were varied. This transition illustrated in Fig. 1 is called the metal-insulator transition (MIT). The insulating phase and its fluctuations in metals are indeed the most outstanding and prominent features of strongly correlated electrons and have long been central to research in this field." [For full text refer Masatoshi Imada et al, Reviews of Modern Physics, Vol. 70, No. 4, October 1998]

A lot of studies show that material exhibiting metal-to-insulator transition (i.e. Mott insulator) act as the parent materials for high temperature superconductors. When these Mott insulators or materials with metal-to-insulator transition is doped with oxygen (which is known for absorbing electrons), oxygen get some of the electrons from the materials. This somehow lead to high temperature super conductivity. Why? Nobody knows so far. (Is there an exception for this?). This need explanation.

What happens in this process also happens in the case of bilayer graphene that is twisted at a magic angle of 1.1 degrees. When rotated exactly at 1.1 degress, graphene becomes super conductor. What is the reason? No answer so far.





Wednesday, 4 March 2020

Density Functional Theory Lecture from Prof. John Perdew

In this 30 minute talk, Prof. John Perdew from Temple University provide a clear and brief account on the Density Functional Theory.

https://ipam.wistia.com/medias/wr250h0loi

In this lecture, Prof. Perdew answers (including other details) following questions:

Why Exc is called as Nature's glue?
In the Kohn-Sham equation, if you set Exc=0, the resulting bond lengths will be too large (about 20% larger than the actual values) and the binding energies will be too low (often zero). This means that the Exc is important to describe the bonding of atoms in the molecules and crystals. That is the reason for calling Exc as Nature's glue.


Why LDA is good?
Ref: Langreth and Perdew 1975; Langreth and Gunnerson 1976

Because LDA satisfies hidden exact constrains valid for any system.


Friday, 28 February 2020

How to create supercell in VESTA?

You may want to create supercell of a structure from CONTCAR file or any other file.

To do this, open the file in VESTA.

Go to Edit ---> Edit Data ---> Unit Cell.

Following dialogue box will appear. Click Transform.

In the below box, change the parameter in Rotation matrix and click OK.


Click OK for remaining dialogue boxes. You will get the super-cell in VESTA. You can save the output in different formats like .pdf, .xyz, .vesta, etc.







Thursday, 20 February 2020

VASP Resources (URL list)

Here are some of the links that would be useful if you use VASP code for research.

https://nomad-repository.eu/
http://pymatgen.org/_modules/pymatgen/core/surface.html
https://www.materialscloud.org/work/tools/seekpath
https://sites.google.com/site/cta4rbk/home/tips4vasp
https://www.dataquest.io/blog/jupyter-notebook-tips-tricks-shortcuts/
https://www.nsc.liu.se/~pla/vasptools/
https://en.wikibooks.org/wiki/Fortran/Fortran_examples
http://www.nanotube.msu.edu/tubeASP/
http://gvallver.perso.univ-pau.fr/?cat=6
https://github.com/gVallverdu/myScripts/tree/master/VASP#id1
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=225
https://wiki.fysik.dtu.dk/ase/dev/_modules/ase/calculators/vasp/vasp2.html
http://docs.pybinding.site/en/stable/tutorial/lattice.html
http://phelafel.technion.ac.il/~sdavidmz/userguide.html
https://repository.nomad-coe.eu/NomadRepository-1.1/search/index.zul
https://www.youtube.com/watch?v=n2JrQ-vv9FY&list=PL6A8E21D2E86A0155&index=17
http://theory.cm.utexas.edu/vtsttools/scripts.html
http://theory.cm.utexas.edu/vasp/download.html
https://materialsproject.org/
http://www.photon.t.u-tokyo.ac.jp/~maruyama/wrapping3/wrapping.html
https://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/
https://www.nsc.liu.se/~pla/vasptools/
https://www.openmp.org/updates/openmp-30-fortran-summary-card/
http://home.ustc.edu.cn/~lipai/scripts/vasp_scripts/bash_python_plot_band.html
http://pymatgen.org/_modules/pymatgen/io/vasp/inputs.html
http://pymatgen.org/#quick-start

Saturday, 18 January 2020

Named If statements in VASP code

I have heard about IF, ELSE and ENDIF conditions in FORTRAN code. But what is "Named IF statement"?

I recently come across this and wondered is there any such statements in VASP Code.

In fact, there named IF statements are used in the following 6 files in 7 different positions.

elinear_response.F
elpol.F
ilinear_response.F
lr_helper.F
pead.F
wannier.F

Those IF statements can be obtained by using

grep -i ":if" *.F


Important links related to vasp code


  1. VASP wiki  (an official site by VASP team)
  2. Official forum by VASP team (need login to ask questions)
  3. This site has scripts for post-processing (and other tools) VASP code outputs. 



(you can suggest useful links that discuss vasp calculations, how to code, useful scripts, etc related to VASP. your help is appreciated.)

  • Friday, 17 January 2020

    What is patch file in VASP and how to implement the correction in code


    patch files are generally minor corrections to a large code base which is written after the release of a version.

    For example, VASP team has released patch #1 and #2 after the release of its recent version. What is the use of these patch#1 and patch #2?  There may by small bugs that may have been solved. Or very minor correction to the code might have been implemented.

    To know what the patch file, you need to look in to the individual patch file. These patch files are obtained by "diff" command in Linux.

    Let me demonstrate how patch files are created.

    Suppose following is the code that is already used by users.
    =============================
    program print1
    implicit none
    print *, "Hello World"
    end program
    =============================

    Now, users can run this program and get "Hello World" at the terminal.

    Now, if I want to update to code as follow.
    =============================
    program print2
    implicit none
    print *, "Hello World, Let us Learn to use VASP"
    end program
    ============================

    Now, if I want to update the code the code, I don't need to send all the codes in the file print2. Instead, I can use "diff" command and save the results in a file called patch. See the demonstration below.

    :~/Coding/Fortran/Patch$ diff print1.f90 print2.f90 > patch

    Now, what ever difference between the two files will be saved in patch. Let us use 'cat' command to see what is saved in the file patch (note that the file name can be anything. but 'patch' is mostly used as practice)

    :~/Coding/Fortran/Patch$ cat patch
    5c5
    < print*,  "Hello World"
    ---
    > print*,  "Hello World, Let us Learn to use VASP code"

    Okay. Now, you have the code print1.f90 and this patch file. How to implement this path file in print1.f90 and get the code print2.f90?
    (exactly same procedure for implementing or incorporating patch file too).

    For now, you can see what is provided in the VASP official. I will write about this later.


    Comment here if this blog is useful.






    Reason for the Maximum index for Augmentation-charges (SET IRDMAX)" error in OUTCAR file: VASP Calculation.

     "The Maximum index for Augmentation-charges (SET IRDMAX)" error is most-likely due to parallelization issues.  To check this, try...