Systematic DFT+U and Quantum Monte Carlo Benchmark of Magnetic Two-Dimensional (2D) CrX3 (X = I, Br, Cl, F)

D Wines, K Choudhary, F Tavazza - The Journal of Physical …, 2023 - ACS Publications
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 …

ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys

YX Guo, YB Zhuang, J Shi, J Cheng - The Journal of Chemical Physics, 2023 - pubs.aip.org
Semiconductor alloy materials are highly versatile due to their adjustable properties;
however, exploring their structural space is a challenging task that affects the control of their …

A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2

D Wines, J Tiihonen, K Saritas, JT Krogel… - The Journal of …, 2023 - ACS Publications
Previous works have controversially claimed near-room-temperature ferromagnetism in two-
dimensional (2D) VSe2, with conflicting results throughout the literature. These …

Structural and optical characterization of GaS1− xSex layered mixed crystals grown by chemical vapor transport

YT Shih, DY Lin, BC Tseng, YM Kao, SB Hwang… - Materials Today …, 2023 - Elsevier
Alloying is a prominent strategy for tailoring the properties of semiconductors and expanding
their usability. Accordingly, an entire series of GaS 1–x Se x (0≤ x≤ 1) alloys were grown …

Intrinsic Ferromagnetism of Two-Dimensional (2D) MnO2 Revisited: A Many-Body Quantum Monte Carlo and DFT+U Study

D Wines, K Saritas, C Ataca - The Journal of Physical Chemistry C, 2022 - ACS Publications
Monolayer MnO2 is one of the few predicted two-dimensional (2D) ferromagnets that has
been experimentally synthesized and is commercially available. The Mermin–Wagner …

Finite-Size Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry

GR Iyer, BM Rubenstein - The Journal of Physical Chemistry A, 2022 - ACS Publications
The accurate prediction of reaction mechanisms in heterogeneous (surface) catalysis is one
of the central challenges in computational chemistry. Quantum Monte Carlo methods─ …

Towards improved property prediction of two-dimensional (2D) materials using many-body Quantum Monte Carlo methods

D Wines, J Ahn, A Benali, PRC Kent, JT Krogel… - arXiv preprint arXiv …, 2024 - arxiv.org
The field of two-dimensional (2D) materials has grown dramatically in the last two decades.
2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean …

[HTML][HTML] Photoelectric Properties of GaS1−xSex (0 ≤ x ≤ 1) Layered Crystals

YT Shih, DY Lin, BC Tseng, TC Huang, YM Kao… - Nanomaterials, 2024 - mdpi.com
In this study, the photoelectric properties of a complete series of GaS1− x Se x (0≤ x≤ 1)
layered crystals are investigated. The photoconductivity spectra indicate a decreasing …

[HTML][HTML] DFT+ U and quantum Monte Carlo study of electronic and optical properties of AgNiO 2 and AgNi 1− x Co x O 2 delafossite

H Shin, P Ganesh, PRC Kent, A Benali… - Physical Chemistry …, 2024 - pubs.rsc.org
As the only semimetallic d10-based delafossite, AgNiO2 has received a great deal of
attention due to both its unique semimetallicity and its antiferromagnetism in the NiO2 layer …

Beyond DFT: Accurately Engineering the Properties of 2D Materials for Energy and Device Applications

D Wines - 2022 - search.proquest.com
In recent years, two-dimensional (2D) materials have emerged as an important class of
nanomaterials for novel applications in optoelectronic and energy related devices. These …