Principal Investigator
Oleksandr I. Malyi
Computational materials theorist leading the Inverse Materials Design group. His work connects first-principles calculations, atomistic modeling, and machine-learning workflows to turn mechanisms into design rules for energy-storage materials, defects, gapped metals, and realistic interfaces.
Research Program
Mechanism-first inverse materials design
The group starts from a target function, builds atomistic models that include the relevant disorder and constraints, identifies the controlling mechanism, and converts the result into a design rule that can be tested experimentally.
The current program is centered on sodium-ion battery materials, especially hard-carbon anodes, where interlayer spacing, local carbon order, pores, oxygen chemistry, and ion pathways determine whether a proposed design rule is useful.
The same logic is used for polymer and liquid electrolytes, defect compensation in semiconductors, gapped metals and transparent conductors, polymorphous materials, and optical response at realistic interfaces.
Methods are selected by the physical question: DFT, defect thermodynamics, molecular dynamics, machine-learned potentials, optical-response calculations, and post-analysis are combined only when they improve the mechanism or the design rule.
- Hard-carbon sodium-ion anodes Interlayer spacing, pore filling, oxygen chemistry, plateau capacity, fast charging, and local disorder.
- Electrolyte materials Ion pathways, solvent coordination, polymer-chain bottlenecks, Lewis-acid fluorides, and stability mechanisms.
- Defects and gapped metals Defect compensation, antidoping, off-stoichiometry, dielectric response, and intrinsic carriers.
- Realism in predicted materials Phase stability, local symmetry breaking, polymorphous solids, and the burden of proof for exotic phases.
- Optical response and interfaces First-principles optical properties connected to Casimir-Lifshitz forces at heterogeneous interfaces.
Current project anchors
Impact and Funding
Research impact, independence, and funded responsibility
The profile is strongest where publication impact, corresponding-author responsibility, and funded research roles align around a coherent materials-design program.
Bibliometric values are rounded public-profile indicators; the papers and funded roles below give the scientific context.
Funding and project roles
Academic Path
Training and affiliations behind the current program
The PI's research program combines defect physics, materials prediction, energy-storage modeling, transparent conductors, optical response, and realism checks for computationally proposed materials.
Affiliations
- 2024-present ENSEMBLE3 Centre of Excellence, Poland Part-time leader of the Inverse Materials Design group.
- 2022-2024 ENSEMBLE3 Centre of Excellence, Poland Full-time leader of the Inverse Materials Design group.
- 2019-2022 University of Colorado Boulder, USA Research associate in Prof. Alex Zunger's group; doping, gapped metals, and realism criteria for predicted materials.
- 2014-2019 University of Oslo, Norway Researcher and postdoctoral fellow in Prof. Clas Persson's group; defects, electronic structure, surfaces, low-dimensional materials, and optical properties.
- 2016-2017 Nanyang Technological University, Singapore Postdoctoral fellow in Prof. Xiaodong Chen's group; energy-storage materials and theory-experiment collaboration.
- 2012-2014 National University of Singapore Research assistant and fellow with Prof. Sergei Manzhos; first-principles modeling of metal-ion battery materials.
Supervisors, mentors, and visits
- PhD Nanyang Technological University PhD in 2013, supervised by Prof. Zhong Chen, with close scientific interaction with Assoc. Prof. Ping Wu.
- Physics Cherkasy National University, Ukraine Bachelor and master training in solid-state physics before computational materials research.
- Mentors Scientific style shaped by Prof. Alex Zunger, Prof. Xiaodong Chen, Prof. Zhong Chen, Assoc. Prof. Ping Wu, Prof. Clas Persson, and Prof. Sergei Manzhos.
- Visits Research visits University of Colorado Boulder, Nanyang Technological University, and the Institute of Physics at Humboldt-Universitaet zu Berlin.
Selected Papers
Signature papers that define the scientific profile
Selected papers where the PI role is central: hard-carbon and electrolyte mechanisms, defect and gapped-metal physics, prediction standards, methods practice, and fluctuation-force response.
Energy storage and electrolytes
- Carbon anodes Rational design principles for Na- and Li-ion carbon anodes from interlayer spacing control Corresponding author; design rules for alkali-metal storage in expanded carbon structures. Read paper
- Fast charging Lattice reconstruction strategy for fast-charging plateau-type hard carbon anode Corresponding and leading theory author; mechanism for ultra-long-life sodium-ion hard-carbon anodes. Read paper
- Polymer electrolytes Polyamine-mediated proton/TFSI- dual capture enables high-voltage PEO-based all-solid-state Li batteries Corresponding and leading theory author; stabilization strategy for high-voltage PEO-based batteries. Read paper
- Liquid electrolytes Breaking diffusion limit in ester-flame-proof Na-ion electrolytes through solvent coordination chemistry Corresponding and leading theory author; descriptor-driven design of safer sodium-ion electrolytes. Read paper
Defects, gapped metals, and prediction standards
- Quantum materials Understanding doping of quantum materials Review connecting defect physics, doping limits, and quantum-material behavior. Read paper
- Gapped metals False metals, real insulators, and degenerate gapped metals Defines distinct electronic-structure cases often confused in materials prediction. Read paper
- Prediction standards Realization of predicted exotic materials: the burden of proof Standards-focused paper on when predicted exotic materials can be considered realized. Read paper
Methods standards and fluctuation forces
- Methods standards First-principles investigations of 2D materials: challenges and best practices Corresponding author; best-practice guidance for avoiding artifacts in computational 2D materials research. Read paper
- Casimir physics Distance-dependent sign-reversal in the Casimir-Lifshitz torque Corresponding-author contribution; distance-dependent control of Casimir-Lifshitz torque. Read paper
Group Leadership
Training researchers to connect computation with experimental decisions
The group is organized around independent ownership of a mechanism, a reproducible calculation record, and a clear route from prediction to experimentally useful guidance.
Group record
- Current team Postdoctoral researchers work on hard-carbon sodium-ion anodes, first-principles analysis, and transferability of machine-learning potentials.
- Alumni and visitors Former researchers contributed to batteries, functional defects, gapped metals, and Casimir-Lifshitz response.
Mentoring focus
- Physics before automation Every project needs a mechanism, a falsifiable calculation, and a connection to measurable behavior.
- Reproducible computational practice Models, structures, descriptors, and interpretation are kept traceable from calculation to paper.
- Collaboration with experiments The group prioritizes design rules that can guide synthesis, characterization, or electrochemical testing.