Many references exist in the density functional theory (DFT) literature to the chemical
potential of the electrons in an atom or a molecule. The origin of this notion has been the …

Thermoelectric materials have received much attention as energy harvesting devices and
power generators. However, discovering novel high-performance thermoelectric materials is …

Pure graphene is limited by its gapless energy band structure in catalytic reactions that are
important for energy conversion applications. However, impurities can create a band gap …

The density-functional theory (DFT) approximations that are the most accurate for the
calculation of bandgap of bulk materials are hybrid functionals, such as HSE06, the modified …

Accurate theoretical prediction of the band offsets at interfaces of semiconductor
heterostructures can often be quite challenging. Although density functional theory has been …

A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …

Transition-metal chalcogenides can be used as photoconductors and in optoelectronic
devices. Research on the electronic properties of KBaSbSe 3 has established that the …

We develop a realistic density functional approximation for the local gap, which is based on
a semilocal indicator that shows good screening properties. The local band model has …

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors
has been a persistent challenge for density-functional-theory (DFT)-based approaches …

Half-Heusler materials have been confirmed as excellent thermoelectric materials. To
simulate the stress conditions in engineering applications, we adopt uniaxial tensile strain to …