KT.

Research

Questions, methods, and materials

Selected research stories spanning first-principles simulation, quantum materials, spectroscopy, and AI for scientific discovery.

01

Project graphic for TritonDFT: agentic workflows for first-principles simulation
01 / AI for science · Scientific softwareLive platform · 2026

Software platform

TritonDFT: agentic workflows for first-principles simulation

A browser-based multi-agent system that plans, runs, analyzes, and refines complete density-functional-theory workflows.

Key resultA single browser interface coordinates the complete Plan–Execute–Refine loop while keeping the scientific workflow inspectable.

My contributionMulti-agent DFT workflow development and materials-science validation.

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02

Published research

Project graphic for Structural and electronic properties of Ti- and Ca-doped hexagonal TbInO₃
02 / Defect physics · Quantum materialsPhysical Review Materials · 2025

Co-first-author paper

Structural and electronic properties of Ti- and Ca-doped hexagonal TbInO₃

DFT and atomic-resolution experiments explain why Ti- and Ca-doped TbInO₃ remain insulating and identify a cleaner route to carrier doping.

Key resultCa creates a deep hole trap, while Ti donates an electron that localizes on Tb; charge-transfer doping may avoid both limitations.

My contributionCo-first-author work centered on first-principles defect, electronic-structure, dielectric, and structural analysis.

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Project graphic for Signatures of a quantum spin-liquid state and unconventional transport in thin-film TbInO₃
03 / Quantum magnetism · Thin filmsNature Communications · 2025

Collaborative paper

Signatures of a quantum spin-liquid state and unconventional transport in thin-film TbInO₃

Epitaxial TbInO₃ preserves strong magnetic frustration in thin-film form and exhibits unconventional nonlocal transport near room temperature.

Key resultThe films show no long-range magnetic order down to 0.4 K and reveal unconventional transport above 300 K.

My contributionDensity-functional-theory calculations within the experimental thin-film collaboration.

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Project graphic for Stress effects on vibrational spectra of a cubic hybrid perovskite
04 / Vibrational spectroscopy · Hybrid perovskitesJ. Phys. Chem. C · 2020

First-author paper

Stress effects on vibrational spectra of a cubic hybrid perovskite

First-principles spectroscopy identifies Raman and infrared modes that can map local strain in hybrid perovskite films.

Key resultFour modes near 86, 97, 1457, and 1537 cm⁻¹ provide practical local-strain probes for MAPI.

My contributionFirst-principles phonon calculations, strain calibration, mode analysis, and spectroscopy interpretation.

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03

Preprints and manuscripts

Project graphic for Resolving discrepancies in the mechanical properties of MAPI
05 / Elasticity · Computational methodologyPreprint

Preprint

Resolving discrepancies in the mechanical properties of MAPI

A systematic benchmark isolates why reported elastic properties of MAPI disagree and identifies reliable computational choices.

Key resultCrystal symmetry and exchange-correlation treatment dominate the discrepancies; PBE with Grimme-D2 gives the best overall agreement.

My contributionSystematic first-principles benchmarking, elastic-tensor analysis, and comparison with experiment.

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Project graphic for Quantifying hidden symmetry in tetragonal CH₃NH₃PbI₃
06 / Group theory · Hybrid perovskitesResearch manuscript

Preprint

Quantifying hidden symmetry in tetragonal CH₃NH₃PbI₃

A quantitative group-theory method recovers useful approximate symmetry from a hybrid perovskite with no exact static symmetry.

Key resultQuasi-I4cm retains several expected tetragonal subgroups, whereas quasi-I4/mcm is described more accurately by the lower C2v symmetry.

My contributionMethod development, group-theory analysis, vibrational-mode classification, and response-tensor calculations.

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