146 citations · 358 across the 16 of their papers we have counts for
16 papers
Diffusion Quantum Monte Carlo Benchmark of Interlayer Binding and Charge Redistribution in Chemically Distinct Two-Dimensional Van Der Waals Bilayers
Kayahan Saritas, Hyeonedok Shin, Jaron T. Krogel +3
Interlayer interactions in two-dimensional materials can generate emergent phenomena absent in their constituent monolayers, including unconventional magnetic order, multiferroicit…
Many-Body Destabilization of Intermediate Oxygen-Hole States
Anirudh Adavi, Kayahan Saritas, Ming Lei +3
Oxygen holes in transition-metal oxides can appear as localized polarons, symmetry-delocalized ligand holes, or intermediate states whose stability is controlled by subtle electron…
Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe with charge density wave states
Daniel Wines, Akram Ibrahim, Nishwanth Gudibandla +18
Two-dimensional (2D) 1T-VSe has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) stat…
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Daniel Wines, Jeonghwan Ahn, Anouar Benali +10
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…
Low-energy electronic interactions in ferrimagnetic Sr2CrReO6 thin films
Guillaume Marcaud, Alex Taekyung Lee, Adam J. Hauser +14
We reveal in this study the fundamental low-energy landscape in the ferrimagnetic Sr2CrReO6 double perovskite and describe the underlying mechanisms responsible for the three low-e…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
A Quantum Monte Carlo study of the structural, energetic, and magnetic properties of two-dimensional (2D) H and T phase VSe
Daniel Wines, Juha Tiihonen, Kayahan Saritas +2
Previous works have controversially claimed near-room temperature ferromagnetism in two-dimensional (2D) VSe, with conflicting results throughout the literature. These discrepa…
Piezoelectric ferromagnetism in two dimensional FeCl
Kayahan Saritas, Sohrab Ismail-Beigi
We predict that monolayer FeCl is a two-dimensional piezoelectric ferromagnet (PFM) with easy-axis magnetism and a Curie temperature of 260 K. Our ab-initio calculations combin…
The intrinsic ferromagnetism of two-dimensional (2D) MnO revisited: A many-body Quantum Monte Carlo and DFT+U study
Daniel Wines, Kayahan Saritas, Can Ataca
Monolayer MnO is one of the few predicted two-dimensional (2D) ferromagnets that has been experimentally synthesized and is commercially available. The Mermin-Wagner theorem st…
Two-Dimensional Transition Metal Silicate Formed on Ru (0001) by Hydrogenation
Kayahan Saritas, Nassar Doudin, Eric I. Altman +1
Bottom-up synthesis of two-dimensional transition-metal silicates has been challenging due to strong overlayer-substrate interactions, which prevents the exfoliation of the overlay…
A pathway towards high throughput Quantum Monte Carlo simulations for alloys: A case study of two-dimensional (2D)
Daniel Wines, Kayahan Saritas, Can Ataca
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimenta…
Magnetism and Piezoelectricity in Stable Transition Metal Silicate Monolayers
Kayahan Saritas, Nassar Doudin, Eric I. Altman +1
Two-dimensional van der Waals (2D vdW) materials that display ferromagnetism and piezoelectricity have received increased attention. Despite numerous 2D materials have so far been…
A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe
Daniel Wines, Kayahan Saritas, Can Ataca
Two-dimensional (2D) post-transition metal chalcogenides (PTMC) have attracted attention due to their suitable band gaps and lower exciton binding energies, making them more approp…
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali +21
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and rep…
Charge density and redox potential of LiNiO2 using ab initio diffusion quantum Monte Carlo
Kayahan Saritas, Eric R. Fadel, Boris Kozinsky +1
Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature. We investigate the charge densities, lithi…
Structural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO through Diffusion Monte Carlo
Kayahan Saritas, Jaron T. Krogel, Satoshi Okamoto +2
Magnetism in lanthanum cobaltite (LCO, LaCoO) appears to be strongly dependent on strain, defects, and nanostructuring. LCO on strontium titanate (STO, SrTiO) is a ferromag…