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 …

After being used for years in the chemistry community to describe molecular properties,
hybrid functionals have been increasingly and successfully employed for a wide range of …

We performed hybrid functional calculations of native point defects and dangling bonds
(DBs) in α-Al 2 O 3 to aid in the identification of charge-trap and fixed-charge centers in Al 2 …

The stability, electronic structure, optical and thermoelectric properties of T e-doped B a T i O
3 are investigated by first-principal calculation based on the density functional theory and …

New insights into the atomistic and electronic structure of the oxygen vacancy in SrTiO (3)
are presented through first-principles calculations. The oxygen vacancy induces a local anti …

The defect chemistry and electronic trap** energies in undoped single crystalline SrTiO 3
were examined by electrochemical impedance spectroscopy at low (25–160° C) and …

Lithium sulfur (Li-S) batteries are highly promising next-generation energy-storage
technology due to their high energy density, low cost and environmental benignity. However …

Barium titanate (BTO) and strontium titanate (STO) are often treated as close analogues, and
models of defect behavior are freely transferred from one material to the other with only …

Light control of ferroelectric polarization is of interest for the exploitation of ferroelectric thin
films in ultrafast data storage and logic functionalities. The rapidly oscillating electric field of …

Abstract Structural, electronics, optical, thermodynamic, as well as thermoelectric
characteristics of the double half Heusler (DHH) Ti 2 FeNiSb 2 and Ti 2 Ni 2 InSb …