644 citations · 3k across the 76 of their papers we have counts for
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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…