TBStudio
TBStudio is a technical software package to construct Tight-Binding model for nano-scale materials. It is a powerful and easy to use software package to construct Tight-Binding (TB) model for nano-scale materials. Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations (such as OpenMX or Vasp packages), one can construct a TB model in the two-center approximation. Using Slater and Koster approach we calculate the TB Hamiltonian of the system and use a nonlinear fitting algorithm to find the best entries for both Hamiltonian and overlap matrices to reproduce the first-principles data. We obtain expressions for the Hamiltonian and overlap matrix elements between different orbitals (s, p and d orbitals with or without spin-orbit coupling) for the different atoms and present the SK coefficients in an orthogonal or nonorthogonal basis set. Furthermore, by using TBStudio one can generate code in a preferred programming language such as C++, C, Fortran, Mathematica, Matlab, and Python.
TBStudio is a cross-platform application with a graphical user interface design that is user-friendly and easy to work with. This application has been written in c++ powered by LAPACK library and its GUI has been constructed by wxWidgets. OpenGL library was used for visualization and constructing the structures.
Getting Started
- TBStudio is provided you as a pre-compiled released. So there is no need to compile TBStudio. In windows it is a portable version and there is no need to install it. So just extract it anywhere you want. In Linux you need to install it using the following command
- In Ubuntu sudo dpkg -i tbstudio-{version}-amd64.deb
- In Fedora sudo rpm -i tbstudio-{version}.fc30.x86_64.rpm
- In MacOS download TBStudio-{version}-64bit.app.tar.gz and double click on it to extract TBStudio app. After that drag and drop it into Applications folder located in the left toolbar.
- Launch TBStudio
- Assumed you already downloaded the examples
- Go to Graphene folder and open the file model.tbm …
- Press the Start button from Main-Ribbon > Analyze > Fitting. The SK parameters Tab will be shown. In terminal one can monitor the regression analysis.
- Now the time for magic! What program language have you written your own Green’s Function calculation? Which language do you prefer to start your code? C++, C, Fortran, Mathematica, Matlab, and Python? It does not matter. We generate for you the Hamiltonian in your preferred programming language. Go to Main-Ribbon > Wizard > Code Generator and generate your own code as C++, C, Fortran, Mathematica, Matlab, and Python.
- Hope you enjoy TBStudio …
New in Version 1.5.0
- The tight-binding model can be exported in format of PyBinding package
- Sheet table added to arrange on-site and SK parameters
- SK Table can be exported as a text file
- Band-structure can be exported in TEX format
- CIF input has been removed as there is no any record for the reference direction in CIF format and so it is not reliable.
New in Version 1.4.0
- Save Band-structure as an image in EPS, PNG, JPEG, TGA
- Save Structure image as BMP, PNG or JPEG formats
- Bug fixed for Band-structure visualization in a virtual machine
- Bug fixed for mouse wheel zooming in windows 7
New in Version 1.3.0
- Spin-Orbit Coupling (SOC) was added to the calculation
- Code generator supports also SOC, non-orthogonal TB-Model or a system including both of them.
- We added many examples with their references.
New in Version 1.2.0
- In this version, one can also load both Unit-cell and Band structure from Vasp XML.
- CIF output was added.
- Weight function was added in the setup panel. One can paint on band structure to increase or decrease the weight function for input data.
- Code generator supports now non-orthogonal TB-Model.
New in Version 1.1.0
- Code Generator Tool for generating the code for the final band-structure.