Implementation strategies in phonopy and phono3py
Scientific simulation codes are public property sustained by the community. Modern
technology allows anyone to join scientific software projects, from anywhere, remotely via …
technology allows anyone to join scientific software projects, from anywhere, remotely via …
Imperfections are not 0 K: free energy of point defects in crystals
Defects determine many important properties and applications of materials, ranging from
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …
Feasible route to high-temperature ambient-pressure hydride superconductivity
A key challenge in materials discovery is to find high-temperature superconductors.
Hydrogen and hydride materials have long been considered promising materials displaying …
Hydrogen and hydride materials have long been considered promising materials displaying …
Nature of charge density wave in kagome metal ScV6Sn6
S Lee, C Won, J Kim, J Yoo, S Park, J Denlinger… - npj Quantum …, 2024 - nature.com
Recently, kagome lattice materials have emerged as a new model material platform for
discovering and engineering novel quantum phases of matter. In this work, we elucidate the …
discovering and engineering novel quantum phases of matter. In this work, we elucidate the …
Structure, stability, and superconductivity of N-doped lutetium hydrides at kbar pressures
The structure of the material responsible for the room temperature and near ambient
pressure superconductivity reported in an N-doped lutetium hydride [Nature (London) 615 …
pressure superconductivity reported in an N-doped lutetium hydride [Nature (London) 615 …
Ab initio overestimation of the topological region in Eu-based compounds
An underestimation of the fundamental band gap values by the density functional theory
within the local density approximation and associated approaches is a well-known …
within the local density approximation and associated approaches is a well-known …
Theoretical insight on the LK-99 material
Two recent preprints in physics archive (arXiv) have called the attention as they claim
experimental evidence that a Cu-substituted apatite material (called LK-99) exhibits …
experimental evidence that a Cu-substituted apatite material (called LK-99) exhibits …
First-principles calculation on the electronic structures, phonon dynamics, and electrical conductivities of Pb10 (PO4) 6O and Pb9Cu (PO4) 6O compounds
LY Hao, EG Fu - Journal of Materials Science & Technology, 2024 - Elsevier
Superconducting materials with high critical temperature have the potential to revolutionize
many fields, including military, electronic communications, and power energy. Therefore …
many fields, including military, electronic communications, and power energy. Therefore …
Deep-learning density functional perturbation theory
Calculating perturbation response properties of materials from first principles provides a vital
link between theory and experiment, but is bottlenecked by the high computational cost …
link between theory and experiment, but is bottlenecked by the high computational cost …
Wavelike tunneling of phonons dominates glassy thermal conductivity in crystalline
Intrinsically low lattice thermal conductivity κ L in halide perovskites is of great interest for
energy conversion applications. Here, based on first-principles calculations, we …
energy conversion applications. Here, based on first-principles calculations, we …