A supercell is a unit cell in a crystal structure that contains multiple copies of the original unit cell. It is used to simulate larger and more complex crystal structures in materials science research.
A Bloch function is a mathematical function that describes the wave-like behavior of electrons in a crystal lattice. It is important in supercell calculations because it allows for the simulation of the electronic properties of a larger crystal structure by using the periodicity of the unit cell.
Supercell calculations can be used to simulate the presence of defects, such as vacancies or impurities, in a crystal structure. By comparing the electronic properties of the perfect crystal to that of the defective crystal, researchers can gain insights into the effects of these defects on material behavior.
Symmetry is crucial in supercell calculations as it allows for the efficient description of the crystal structure. By taking advantage of the symmetry of the crystal, the size of the supercell can be reduced, making the calculations more feasible.
Supercell calculations can provide valuable insights into the electronic and structural properties of materials, which can aid in the design of new materials with specific properties. By simulating different crystal structures and defects, researchers can predict how a material will behave and make informed decisions in the design process.