DOS Calculation

Density of states (DOS)

Density of state (DOS) calculations are an important part of first-principles calculations in computational chemistry and materials science. DOS calculations provide information about the electronic structure of materials, which is essential for understanding their properties and behavior.

Figure 1. Density of state calculations. (From Wikipedia)Figure 1. Density of state calculations. (From Wikipedia)

Principles of DOS

The DOS is obtained by integrating the electron density of states over all possible energies. The density of electron states is the number of electron states per unit energy range at each energy level. The DOS calculation involves calculating the density of energy states of the material. The energy density of states is the number of energy states available per unit volume or per unit energy range.


DOS can be calculated by several methods, including the plane wave method, the Green's function method, and the tight-binding method. Each method has its advantages and disadvantages, and the choice of the correct method depends on the specific application and the system being studied.

Our Capabilities

At CD ComputaBio, we provide DOS calculation services for a wide range of systems, including molecules, nanoparticles, surfaces, and bulk materials. We use state-of-the-art software packages and algorithms to perform accurate and efficient DOS calculations for our customers.

Services Items

Bandstructure Calculation CD ComputaBio calculates the electronic band structure of materials to obtain information about the energy levels and electronic states of the system. This information helps researchers understand the properties of the material, such as its electrical conductivity and optical properties.
Density of States Calculation We calculate the energy density of states of materials using various methods, including the plane wave method, the Green's function method, and the tight-binding method. Our calculations provide researchers with valuable insight into the electronic structure of materials.
Carrier Concentration Calculation We determine the carrier concentration of a material by analyzing the doping level and Fermi energy of the material. This information is essential for understanding the electrical properties of materials, such as their electrical conductivity and resistivity.
Defects Calculation We calculate the electronic structure of materials with defects, including vacancies, interstitials and impurities. Our calculations provide researchers with insight into the mechanism of defect formation and its impact on material properties.

Our Advantages

  • Our team of computational chemists and materials scientists has extensive experience in DOS computing and related fields.
  • We have worked on many research projects, including those involving complex systems and challenging problems.
  • We tailor our services to meet our clients' needs and ensure that they receive high quality results relevant to their research.

Systems Available

CD ComputaBio can calculate systems including but not limited to: crystalline, amorphous, 2D materials, surfaces, interfaces, solids, etc.

Algorithms and Software

We use the latest software packages and algorithms to perform accurate and efficient DOS calculations. We continuously update our tools to ensure that we provide our clients with the best possible service.

Why Choose Us?

At CD ComputaBio, we are committed to providing our clients with high-quality DOS computing services. Our expertise, state-of-the-art software, customized solutions and timely delivery make us a trusted partner for research projects. Contact us today to learn more about our services and how we can help you with your research.

* For Research Use Only.