1,158 datasets found

This dataset contains the optimized structures of hole polarons in anatase and rutile TiO₂, calculated using the DFT+U and PBE0(α) functionals, with parameters tuned to satisfy...

Our study reveals how Gd adatoms and dimers on a superconducting Nb(110) surface induce Yu-Shiba-Rusinov (YSR) states, offering valuable insights into magnetic interactions of...

A machine-learned interatomic potential for Ge-rich GexTe alloys has been developed aiming at uncovering the kinetics of phase separation and crystallization in these materials....

Electronic band structures is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to...

A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies to take into...

Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic...

Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic...

Graphene nanoribbons (GNRs), nanometer-wide strips of graphene, have garnered significant attention due to their tunable electronic and magnetic properties arising from quantum...

Promoting hydrogen (H) insertion into and extraction from metal oxides plays a crucial role in tuning their properties. In our recent work, we found that the oxygen vacancy...

The accurate description of redox reactions remains a challenge for first-principles calculations, but it has been shown that extended Hubbard functionals (DFT+U+V) can provide...

Phenalenyl (C₁₃H₉) is an open-shell spin-1/2 nanographene. Using scanning tunneling microscopy (STM) inelastic electron tunneling spectroscopy (IETS), covalently-bonded...

The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and...

The electronic behavior of AlN/GaN heterojunction is investigated at thicknesses of 1.2~4.2 nm and biaxial strain of -8%~8% based on density functional theory. The structural...

Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular...

Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular...

An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and...

Koopmans spectral functionals represent a powerful extension of Kohn-Sham density-functional theory (DFT), enabling accurate predictions of spectral properties with...

Passivation oxide formation is the key for corrosion control of metal alloys. The kinetics of competing oxide formation and dissolution determines alloy corrosion behaviors in...

The AV₃Sb₅ kagome superconductors series are of intense interest due to their diverse and intricate properties. The breaking of time-reversal symmetry (TRS) in the normal state...

Identifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming...