Material research from the viewpoint of functional motifs
XM Jiang, S Deng, MH Whangbo… - National Science …, 2022 - academic.oup.com
As early as 2001, the need for the 'functional motif theory'was pointed out, to assist the
rational design of functional materials. The properties of materials are determined by their …
rational design of functional materials. The properties of materials are determined by their …
Computation insights of MoS2-CrXY (X≠ YS, Se, Te) van der waals heterostructure for Spintronic and photocatalytic water Splitting applications
Abstract van der Waals heterostructure (vdWH) is an attractive technique to enhance the
behavior of two-dimensional materials for designing viable products for electronic …
behavior of two-dimensional materials for designing viable products for electronic …
[HTML][HTML] A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3
The first magnetic 2D material discovered, monolayer (ML) CrI 3, is particularly fascinating
due to its ground state ferromagnetism. However, because ML materials are difficult to probe …
due to its ground state ferromagnetism. However, because ML materials are difficult to probe …
Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-Dimensional (2D) CrX3 (X = I, Br, Cl, F)
The search for two-dimensional (2D) magnetic materials has attracted a great deal of
attention because of the experimental synthesis of 2D CrI3, which has a measured Curie …
attention because of the experimental synthesis of 2D CrI3, which has a measured Curie …
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction
Accurate determination of the electronic properties of correlated oxides remains a significant
challenge for computational theory. Traditional Hubbard-corrected density functional theory …
challenge for computational theory. Traditional Hubbard-corrected density functional theory …
A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2
Previous works have controversially claimed near-room-temperature ferromagnetism in two-
dimensional (2D) VSe2, with conflicting results throughout the literature. These …
dimensional (2D) VSe2, with conflicting results throughout the literature. These …
Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories
GR Iyer, N Whelpley, J Tiihonen… - Journal of Chemical …, 2024 - ACS Publications
The accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of
the numerous physical and chemical processes mediated by atomic rearrangements, such …
the numerous physical and chemical processes mediated by atomic rearrangements, such …
A new generation of effective core potentials: Selected lanthanides and heavy elements
We construct correlation-consistent effective core potentials (ccECPs) for a selected set of
heavy atoms and f elements that are currently of significant interest in materials and …
heavy atoms and f elements that are currently of significant interest in materials and …
Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories
We present an efficient energy-based method for structural optimization with stochastic
electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is …
electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is …
Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO2 Revisited: A Many-Body Quantum Monte Carlo and DFT+U Study
Monolayer MnO2 is one of the few predicted two-dimensional (2D) ferromagnets that has
been experimentally synthesized and is commercially available. The Mermin–Wagner …
been experimentally synthesized and is commercially available. The Mermin–Wagner …