Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

Gallium oxide (Ga 2 O 3) is emerging as a viable candidate for certain classes of power
electronics, solar blind UV photodetectors, solar cells, and sensors with capabilities beyond …

The anomalous Hall effect is a time-reversal symmetry-breaking magneto-electronic
phenomenon originally discovered in ferromagnets. Recently, ruthenium dioxide (RuO2) …

Single-atom Fe-NC catalysts has attracted widespread attentions in the oxygen reduction
reaction (ORR). However, the origin of ORR activity on Fe-NC catalysts is still unclear, which …

Time-periodic light field has emerged as a control knob for manipulating quantum states in
solid-state materials,–, cold atoms and photonic systems through hybridization with photon …

Achieving electrostatic control of quantum phases is at the frontier of condensed matter
research. Recent investigations have revealed superconductivity tunable by electrostatic …

Most of the state-of-the-art thermoelectric materials are inorganic semiconductors. Owing to
the directional covalent bonding, they usually show limited plasticity at room temperature …

The tunnelling electric current passing through a magnetic tunnel junction (MTJ) is strongly
dependent on the relative orientation of magnetizations in ferromagnetic electrodes …

Motivated by the recently discovered high-T c superconductor La3Ni2O7, we
comprehensively study this system using density functional theory and random phase …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …