ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …

Defects determine many important properties and applications of materials, ranging from
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are
predicted based on density functional theory at the hybrid-functional level, rigorously taking …

Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …

Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …

We present an extensive first-principles study of a large set of native defects in MoS 2 in
order to find out the types and concentrations of the most important defects in this system …

Single phase (BCC solid solution) HfTiZrNbTa and HfTiZrNbV refractory high entropy alloys
are synthesized and characterized. For the first time for BCC refractory high entropy alloys …

It is well known that periodic discrete defect-containing systems support both traveling
waves and vibrational defect-localized modes. It turns out that if a periodic discrete system is …

First-principles calculations based on density functional theory have been used to calculate
the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying …

We perform ab initio density-functional-theory (DFT) calculations to investigate the vacancy
formation and migration energies in HCP Al-Hf-Sc-Ti-Zr high entropy alloys (HEAs) and their …