630 citations · 3.3k across the 41 of their papers we have counts for
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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…
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…
DFT+U and Quantum Monte Carlo study of electronic and optical properties of AgNiO and AgNiCoO delafossite
Hyeondeok Shin, Panchapakesan Ganesh, Paul R. C. Kent +5
As the only semimetallic -based delafossite, AgNiO has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_…
Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures
Lihua Xu, Tao Wu, Paul R. C. Kent +1
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been pro…
Origin of Metal-Insulator Transitions in Correlated Perovskite Metals
M. Chandler Bennett, Guoxiang Hu, Guangming Wang +4
The mechanisms that drive metal-to-insulator transitions (MIT) in correlated solids are not fully understood. For example, the perovskite (PV) SrCoO3 is a FM metal while the oxygen…
Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO
P. Ganesh, Frank Lechermann, Ilkka Kylanpaa +3
Rutile () phase VO is a quintessential example of a strongly correlated bad-metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transitio…
Anomalous dielectric response at intermixed oxide heterointerfaces
Valentino R. Cooper, Houlong L. Zhuang, Lipeng Zhang +3
Two-dimensional charge carrier accumulation at oxide heterointerfaces presents a paradigm shift for oxide electronics. Like a capacitor, interfacial charge buildup couples to an el…
Oxygen vacancy formation energies in PbTiO/SrTiO superlattice
Lipeng Zhang, Isaac Bredeson, Axiel Yaël Birenbaum +4
The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO and PbTiO (STO/PTO) is determined using first principles density functional theory…
An efficient hybrid orbital representation for quantum Monte Carlo calculations
Ye Luo, Kenneth P. Esler, Paul R. C. Kent +1
The scale and complexity of quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunc…
Diffusion quantum Monte Carlo calculations of SrFeO and LaFeO
Juan A. Santana, Jaron T. Krogel, Paul R. C. Kent +1
The equations of state, formation energy and migration energy barrier of the oxygen vacancy in SrFeO and LaFeO were calculated with the diffusion quantum Monte Carlo (D…
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
Juan A. Santana, Jaron T. Krogel, Paul R. C. Kent +1
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La…
Deciphering chemical order/disorder and material properties at the single-atom level
Yongsoo Yang, Chien-Chun Chen, M. C. Scott +13
Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determined the 3D coordinates…
Phase Stability of TiO Polymorphs from Diffusion Quantum Monte Carlo
Ye Luo, Anouar Benali, Luke Shulenburger +3
Titanium dioxide, TiO, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize…
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the TiO Magnéli phase
Anouar Benali, Luke Shulenburger, Jaron T. Krogel +3
The Magnéli phase TiO is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom…
Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo
Juan A. Santana, Jaron T. Krogel, Jeongnim Kim +2
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc inter…
Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO
Juan A. Santana, Jeongnim Kim, P. R. C. Kent +1
We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO. We computed the effect of the U pa…
Spin-Resolved Self-Doping Tunes the Intrinsic Half-Metallicity of AlN Nanoribbons
Alejandro Lopez-Bezanilla, P. Ganesh, Paul R. C. Kent +1
We present a first-principles theoretical study of electric field-and strain-controlled intrinsic half-metallic properties of zigzagged aluminium nitride (AlN) nanoribbons. We show…
Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayers
Yu Xie, P. R. C. Kent
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolay…
Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum
Randolph Q. Hood, P. R. C. Kent, Fernando A. Reboredo
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point…
Understanding Controls on Interfacial Wetting at Epitaxial Graphene: Experiment and Theory
Hua Zhou, P. Ganesh, Volker Presser +8
The interaction of interfacial water with graphitic carbon at the atomic scale is studied as a function of the hydrophobicity of epitaxial graphene. High resolution X-ray reflectiv…
The Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires
Christopher R. Iacovella, William R. French, Brandon G. Cook +2
We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF forcefield to explore the structural changes that occur as Au nanowires are elongated, establi…
Simple Impurity Embedded in a Spherical Jellium: Approximations of Density Functional Theory compared to Quantum Monte Carlo Benchmarks
Michal Bajdich, Paul R. C. Kent, Jeongnim Kim +1
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jelli…