Electronic and vibrational properties of skutterudites

Advances in theoretical understanding, numerical algorithms and computing technology have made practical the determination of electronic, vibrational and other properties from first principles, even for complex materials like advanced thermoelectrics. These approaches require a minimum of experimental input, typically only composition and crystal structure. As such they may be viewed as a new window on the materials, which in combination with experiment may lead to new insights and better understanding of the variation of properties with variables like composition. This may then lead to more efficient optimization of thermoelectric materials and help in searches for new materials. This paper illustrates how theory is being applied in the search for high ZT thermoelectrics, mostly through examples.