Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …

Understanding the electronic structure of metal oxide semiconductors is crucial to their
numerous technological applications, such as photoelectrochemical water splitting and solar …

We investigate the stability of self-trapped holes (STHs) and the acceptor levels of
substitutional Mg and N impurities in α-, β-, δ-, and ɛ-Ga 2 O 3 using first-principles …

The source of n-type conductivity in undoped transparent conducting oxides has been a
topic of debate for several decades. The point defect of most interest in this respect is the …

Oxygen vacancies play significant roles in various properties of oxide materials. Therefore,
insights into the oxygen vacancies can facilitate the discovery of better oxide materials. To …

We present a general scheme of range-separated hybrid functionals in which the mixing
parameters of Fock exchange are fully nonempirical and determined solely from the …

High-throughput first-principles calculations based on density functional theory (DFT) are a
powerful tool in data-oriented materials research. The choice of approximation to the …

Chemical composition alteration is a general strategy to optimize the thermoelectric
properties of a thermoelectric material to achieve high-efficiency conversion of waste heat …

Although n-type transparent conducting oxides (TCOs) with visible-light transparency and
electric conductivity have been used in industry for decades, their p-type counterparts have …

Reproduction of the band gaps of semiconductors and insulators represents a well-known
problem for standard DFT approaches based on semilocal functionals. The problem can be …