644 citations · 3k across the 76 of their papers we have counts for
77 papers
Chiral Weyl-Kondo semimetallic state through enhanced correlation in CeGaGe
Arushi, Kevin Allen, Yuan Fang +11
Strongly correlated chiral materials have been proposed to host a chiral Weyl-Kondo semimetal (cWKSM) state, in which Kondo hybridization pins chirality-induced Kramers-Weyl point…
Evaluating the Structural Basis for Polar Altermagnet Candidate Ca(Ru,Ti)O
Akash Saha, Yihuang Xiong, Vladimir A. Stoica +15
The interplay between polar and altermagnetic orders remains largely unexplored in the broader landscape of correlated electron systems. CaRuO has been proposed b…
Short-range order in the CoCrFeMnNi high-entropy alloy from cluster expansion
Wei Chen, Gian-Marco Rignanese, Geoffroy Hautier
We investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analys…
Thin film synthesis of SrZn2P2 with SrI2 post-annealing for enhanced crystallinity and optoelectronic quality
Sita Dugu, Shaham Quadir, Christopher P. Muzzillo +11
Ternary Zintl phosphides are promising light-absorbing semiconductors for thin-film optoelectronic applications, but strategies for controlling their microstructure and optoelectro…
Long photoexcited carrier lifetime in a stable and earth-abundant zinc polyphosphide
Zhenkun Yuan, Genevieve Amobi, Shaham Quadir +16
Halide perovskites have revolutionized optoelectronics by demonstrating that long carrier lifetime can be achieved in materials processed in relatively uncontrolled environments, w…
On The Finetuning of MLIPs Through the Lens of Iterated Maps With BPTT
Evan Dramko, Yizhi Zhu, Aleksandar Krivokapic +4
Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensiv…
Discovery of a new weberite-type antiferroelectric: La3NbO7
Louis Alaerts, Jesse Schimpf, Xinyan Li +7
Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actu…
Silicon T centre hyperfine structure and memory protection schemes
Nicholas Brunelle, Joshua Kanaganayagam, Mehdi Keshavarz +11
Combining the long-coherence of spin qubits and the capability to transmit information and entanglement through photons, spin-photon interfaces (SPIs) are a promising platform for…
Alloying to Tune the Bandgap of the AM2Pn2 Zintl Compounds
Andrew Pike, Zhenkun Yuan, Muhammad Rubaiat Hasan +6
The AM2Pn2 Zintl compounds are a large class of semiconductor materials that have a wide range of bandgaps and are mostly stable in the same crystal structure. Representative compo…
ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs
Evan Dramko, Yihuang Xiong, Yizhi Zhu +4
Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale f…
First principles and scanning tunneling spectroscopical evidences for thermodynamically stable "on-top" sulfur divacancy in monolayer WS
Weiru Chen, John C. Thomas, Yihuang Xiong +10
Chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs), such as WS, play a crucial role in various applications ranging from optoelectronics and catalysis t…
CaCdP: A Visible-Light Absorbing Zintl Phosphide Stable under Photoelectrochemical Water Oxidation
Guillermo L. Esparza, Zhenkun Yuan, Muhammad Rubaiat Hasan +9
A key bottleneck to solar fuels is the absence of stable and strongly absorbing photoelectrode materials for the oxygen evolution reaction (OER). Modern approaches generally trade…
Direct determination of antiferroelectric-to-ferroelectric phase transition pathways in PbZrO with Operando Electron Microscopy
Menglin Zhu, Michael Xu, Louis Alaerts +5
Under a sufficiently high applied electric field, a non-polar antiferroelectric material, such as \ce{PbZrO3}, can undergo a rapid transformation to a polar ferroelectric phase. Wh…
BaCd2P2: a promising impurity-tolerant counterpart of GaAs for photovoltaics
Gideon Kassa, Zhenkun Yuan, Muhammad R. Hasan +5
BaCd2P2 (BCP) has been recently identified as a new solar absorber with promising optoelectronic properties. This work demonstrates that, despite having a low precursor purity (98.…
First principles computations of the Stark shift of a defect-bound exciton: the case of the T center in silicon
Louis Alaerts, Yihuang Xiong, Sinéad M. Griffin +1
The T center in silicon has recently drawn a lot of attention for its potential in quantum information science. The sensitivity of the zero-phonon line (ZPL) to electrical field wa…
SCF in \texttt{VASP} for excited-state defect computations: tips and pitfalls
Yihuang Xiong, Geoffroy Hautier
SCF with constrained occupations have been wildly used to investigate the excited-state and optical properties of defects. Recent studies have demonstrated that combining SCF…
Identifying high performance spectrally-stable quantum defects in diamond
Yihuang Xiong, Yizhi Zhu, Shay McBride +2
Point defects in semiconductors are becoming central to quantum technologies. They can be used as spin qubits interfacing with photons, which are fundamental for building quantum n…
Entanglement of a nuclear spin qubit register in silicon photonics
Hanbin Song, Xueyue Zhang, Lukasz Komza +9
Color centers provide an optical interface to quantum registers based on electron and nuclear spin qubits in solids. The T center in silicon is an emerging spin-photon interface th…
A Map of the Zintl AM2Pn2 Compounds: Influence of Chemistry on Stability and Electronic Structure
Andrew Pike, Zhenkun Yuan, Gideon Kassa +9
The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attent…
Do Small Hole Polarons Form in Bulk Rutile TiO?
Shay McBride, Wei Chen, Tanja Cuk +1
Hole transport and localization through small polarons is essential to the performance of TiO in photocatalysis applications. The existence of small hole polaron in bulk rutile…
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
Lei Zhang, Jan Kloppenburg, Chia-Yi Lin +6
Understanding the dehydrogenation of transition metal oxide surfaces under electrochemical potential is critical to the control of important chemical processes such as the oxygen e…
Optical and plasmonic properties of high electron density epitaxial and oxidative controlled titanium nitride thin films
Ikenna Chris-Okoro, Sheilah Cherono, Wisdom Akande +16
This work reports a pulsed laser-assisted synthesis, detailed structural characterization, and study of plasmonic properties of three sets of TiN/TiNO thin films with high electron…
Low-Temperature Synthesis of Stable CaZnP Zintl Phosphide Thin Films as Candidate Top Absorbers
Shaham Quadir, Zhenkun Yuan, Guillermo Esparza +14
The development of tandem photovoltaics and photoelectrochemical solar cells requires new absorber materials with band gaps in the range of ~1.5-2.3 eV, for use in the top cell pai…
Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead-Free Halide Double Perovskites
Guang Wang, Jiongzhi Zheng, Jie Xue +5
Lead-free halide double perovskites provide a promising solution for the long-standing issues of lead-containing halide perovskites, i.e., the toxicity of Pb and the low stability…