Thermal energy transport in oxide nuclear fuel
DH Hurley, A El-Azab, MS Bryan, MWD Cooper… - Chemical …, 2021 - ACS Publications
To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts
seek solid fuels that must withstand unprecedented temperature and radiation extremes. In …
seek solid fuels that must withstand unprecedented temperature and radiation extremes. In …
Synchrotron radiation techniques and their application to actinide materials
Research on actinide materials, both basic and applied, has been greatly advanced by the
general techniques available from high-intensity photon beams from x-ray synchrotron …
general techniques available from high-intensity photon beams from x-ray synchrotron …
Symmetry breaking induced insulating electronic state in
The recent experimental claim of room-temperature ambient-pressure superconductivity in a
Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental …
Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experimental …
High-throughput determination of Hubbard and Hund values for transition metal oxides via the linear response formalism
DFT+ U provides a convenient, cost-effective correction for the self-interaction error (SIE)
that arises when describing correlated electronic states using conventional approximate …
that arises when describing correlated electronic states using conventional approximate …
DFT+-type functional derived to explicitly address the flat plane condition
A DFT+ U-type corrective functional is derived from first principles to enforce the flat plane
condition on localized subspaces, thus dispensing with the need for an ad hoc derivation …
condition on localized subspaces, thus dispensing with the need for an ad hoc derivation …
Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a insulator
In this work, we study the complex entanglement between spin interactions, electron
correlation, and Janh-Teller structural instabilities in the 5 d 1 J eff= 3 2 spin-orbit coupled …
correlation, and Janh-Teller structural instabilities in the 5 d 1 J eff= 3 2 spin-orbit coupled …
Hubbard U through polaronic defect states
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+ U
functional has been used for predicting properties of correlated materials by applying on-site …
functional has been used for predicting properties of correlated materials by applying on-site …
Nonuniversal structure of point defects in face-centered cubic metals
Using ab initio density function theory calculations, we have determined the structure of self-
interstitial atom (SIA) defects in the most commonly occurring face-centered cubic (FCC) …
interstitial atom (SIA) defects in the most commonly occurring face-centered cubic (FCC) …
Structural and Electronic Intricacies of Cu-Doped Lead Apatite (LK-99): Implications for Potential Ambient-Pressure Superconductivity
The most recent discovery, the Cu-doped lead apatite “LK-99”, is a proposed room-
temperature superconductor operating under ambient pressure. However, this discovery has …
temperature superconductor operating under ambient pressure. However, this discovery has …
Type-I antiferromagnetic Weyl semimetal
Topological materials have been a main focus of studies in the past decade due to their
protected properties that can be exploited for the fabrication of new devices. Among them …
protected properties that can be exploited for the fabrication of new devices. Among them …