Quantitative theory of magnetic interactions in solids
This review addresses the method of explicit calculations of interatomic exchange
interactions of magnetic materials. This involves exchange mechanisms normally referred to …
interactions of magnetic materials. This involves exchange mechanisms normally referred to …
Recent advances of ferromagnetism in traditional antiferromagnetic transition metal oxides
Transition metal oxides (TMOs) play an important role in scientific research and
technological advance. Attributing to the excellent physical and chemical properties, they …
technological advance. Attributing to the excellent physical and chemical properties, they …
[HTML][HTML] Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
D Pashov, S Acharya, WRL Lambrecht… - Computer Physics …, 2020 - Elsevier
This paper summarises the theory and functionality behind Questaal, an open-source suite
of codes for calculating the electronic structure and related properties of materials from first …
of codes for calculating the electronic structure and related properties of materials from first …
Relativistic exchange interactions in (, Br, I) monolayers
It has been predicted theoretically and indirectly confirmed experimentally that single-layer
Cr X 3 (X= Cl, Br, I) might be the prototypes of topological magnetic insulators (TMI). In this …
Cr X 3 (X= Cl, Br, I) might be the prototypes of topological magnetic insulators (TMI). In this …
Tuning the magnetic anisotropy and topological phase with electronic correlation in single-layer
W Pan - Physical Review B, 2022 - APS
Electronic correlation can strongly influence the electronic properties of two-dimensional
(2D) materials with open d or f orbitals. Herein, by taking single-layer (SL) H-Fe Br 2 as a …
(2D) materials with open d or f orbitals. Herein, by taking single-layer (SL) H-Fe Br 2 as a …
Ab initio quantum simulation of strongly correlated materials with quantum embedding
Quantum computing has shown great potential in various quantum chemical applications
such as drug discovery, material design, and catalyst optimization. Although significant …
such as drug discovery, material design, and catalyst optimization. Although significant …
Activating peroxydisulfate by morphology-dependent NiO catalysts: Structural origin of different catalytic properties
L Liu, Y Wang, Q Liu, W Wang, L Duan, X Yang… - Applied Catalysis B …, 2019 - Elsevier
Understanding how the morphology of a nanocatalyst tailors its catalytic performance is a
crucial issue for the rational design and fabrication of active heterogeneous catalysts at the …
crucial issue for the rational design and fabrication of active heterogeneous catalysts at the …
DFT+ U in Dudarev's formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap …
M Shishkin, H Sato - The Journal of Chemical Physics, 2019 - pubs.aip.org
Hubbard corrected density functional theory (DFT) methods, such as the DFT+U approach in
Dudarev's approximation, are widely used for the description of energetics and electronic …
Dudarev's approximation, are widely used for the description of energetics and electronic …
Dynamical correlations in single-layer
Chromium triiodide is an intrinsically magnetic van der Waals material down to the single-
layer limit. Here, we provide a first-principles description of finite-temperature magnetic and …
layer limit. Here, we provide a first-principles description of finite-temperature magnetic and …