activity
20162026
most citedAutomation methodologies and large-scale validation for , towards high-throughput calculations

71 citations · 198 across the 37 of their papers we have counts for

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33 papers · 1 filter

cond-mat.mtrl-sci2026

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…

cond-mat.mtrl-sci2026

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…

cond-mat.mtrl-sci2026

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…

cond-mat.mtrl-sci2026

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…

cond-mat.mtrl-sci2025

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…

cond-mat.mtrl-sci2025

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…