In forming molecules, atomic orbitals form molecular orbitals with discrete energy levels. The number of molecular orbitals formed by atomic orbitals is so large that the energy levels of the formed molecular orbitals can be viewed as quasi-continuous, i.e., energy bands are formed. The range of energies that an electron can have in a crystal is often visualized in physics as a horizontal horizontal line indicating the individual energy values of the electron. The higher the energy, the higher the position of the line, and many energy levels (close to each other) in a certain energy range form a band, called an energy band.
The analysis of energy band structure can be used to investigate the structural properties of solids, which it is a good predictor of the properties of materials (e.g., bonding trends, bond composition, etc.) and to explain experimental phenomena with theory. The energy band structure is currently a common information obtained by using the first nature principle (ab initio) calculation.
CD ComputaBio utilizes the first principles calculation to develop the qualitative and quantitative calculations of the energy band structure, including the width of the energy band, the analysis of impurity state and spin polarization, the diagram of energy band of substrate material. Moreover, we also study the density of states which is applied as a visualization of the energy band and can support us to predict the energy band structure more accurately.
We apply the tight-binding model in the structure analysis of materials where the potential overlap between atomic orbits and neighboring atoms is limited. We also use a hybrid tight-binding-near free electron approximation model to describe the wide near free electron approximate conduction band and the narrow embedded compact d-band in transition metals.
CD ComputaBio combines the Green's function and the KKR method to obtain the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) to predict the energy band structure. We are also able to use localized self-consistent multiple scattering (LSMS) to find the electronic states of a wider range of condensed structures.
CD ComputaBio can calculate systems including but not limited to: crystalline, amorphous, 2D materials, surfaces, interfaces, solids, etc.
USPEX, Materials Studio, VASP, Gaussian.
CD ComputaBio's energy band structure predictions service can reduce the cost of post-experiments. Each project needs to be evaluated before we can determine the appropriate analysis plan and price. We can keep up with popular and advanced topics in materials science. If you would like to know more about the service pricing or technical details, please feel free to contact us.