We are always interested in exploring collaborative projects within our expertise. We would love to hear from you if you want to join forces to create something remarkable. Reach out to us by email: oleksandrmalyi@gmail.com (Dr. Oleksandr I. Malyi) and mathias.bostrom‬@ensemble3.eu (Dr. Mathias Boström‬).

Inverse Materials Design

In material science, we recognize that countless atomic configurations can be synthesized in laboratories. However, the sheer number of combinations presents a daunting challenge for traditional trial and error methods, often termed Edisonian experimentations. The core challenge lies in pinpointing the ideal configurations that can yield the desired physical properties for specific applications. For over a decade, we have focused on addressing this pivotal question through the lens of inverse materials design. Leveraging profound insights into solid-state physics and first-principles calculations, our team has been at the forefront of unraveling the intricate relationships between atomic-level materials properties and basic elemental quantities. This has led to the establishment of principles of inverse design, which now serve as essential guides for experimental research, providing a deeper comprehension of the underlying physics and chemistry of materials. In this way, working closely with leading experimental and theoretical groups worldwide, we develop strategies for tailoring materials for application in solar cells and metal-ion batteries.

Representative papers:

  1. A. Yadav, C. M. Acosta, G. M. Dalpian*, O. I. Malyi* "First-principles investigations of 2D materials: challenges and best practices" Matter, 2023, 6, 2711 (*corresponding authors)

  2. O. I. Malyi, G. M. Dalpian, X.-G. Zhao, Z. Wang, A. Zunger “Realization of predicted exotic materials: The burden of proof”, Materials Today, 2020, 32, 35-45

  3. O. I. Malyi, M. T. Yeung, K. R. Poeppelmeier, C. Persson, A. Zunger “Spontaneous non-stoichiometry and ordering in degenerate but gapped transparent conductors” Matter, 2019, 1, 280-294, Highlighted by Matter, 2019, 1, 33

  4. Y. Zhang, Y. Tang*, J. Deng, W. R. Leow, H. Xia, Z. Zhu, Z. Lv, J. Wei, W. Li, C. Persson, O. I. Malyi*, M. Antonietti, X. Chen* “Correlating the Peukert’s constant with phase composition of electrode materials in fast lithiation processes” ACS Materials Letters, 2019, 1, 519 (*corresponding authors), Highlighted as Journal Cover

  5. Y. Zhang, O. I. Malyi, Y. Tang, J. Wei, Z. Zhu, H. Xia, W. Li, J. Guo, X. Zhou, Z. Chen, C. Persson, X. Chen “Reducing the charge carrier transport barrier in functionally layer-graded electrode” Angewandte Chemie International Edition, 2017, 56, 14847 (leading theory author) (hot paper as chosen by the editors)

Polymorphous theory of quantum materials

In material science, the conventional approach to designing materials with specific properties hinges on manipulating atomic identities, composition, and structure. However, in quantum materials, a layer of complexity is added by microscopic degrees of freedom (m-DOFs) within traditional crystallographic phases. Unlike the 'average structure' approach common in alloy theory, m-DOFs present a polymorphous vista, revealing a spectrum of local symmetries contributing to the material's overall properties. In our research, we divert from the traditional path and explore the realm of polymorphous theory, aimed at understanding and utilizing the local motifs or m-DOFs within materials to predict their properties better. The investigation unveils a fascinating aspect of materials: their ability to retain local symmetry-breaking motifs even beyond certain transition temperatures, an inherent trait in various quantum materials. This polymorphous nature challenges the conventional wisdom of 'average structure' that often overlooks the presence of local symmetries, thus failing to capture the true essence and potential of the material.

Representative papers:

1. O. I. Malyi, X.-G. Zhao, A. Zunger "Insulating band gaps both below and above the Néel temperature in d -electron LaTiO3, LaVO3, SrMnO3, and LaMnO3 perovskites as a symmetry-breaking event" Physical Review Materials, 2023, 7, 074406

2. O. I Malyi, A. Zunger “The rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking” Physical Review Materials, 2023, 7, 044409

3. J. Dua, O. I. Malyi, S.-L. Shang, Y. Wang, X. G. Zhao, F. Liu, A. Zunger, Z.-K. Liu “Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3” Materials Today Physics, 2022, 27, 100805

4. X. Zhao, Z. Wang, O. I. Malyi, A. Zunger “The effects of static local distortions vs. dynamic thermal motions on the stability and band gaps of cubic oxide and halide perovskites” Materials Today, 2021, 49, 107

5. O. I. Malyi, A. Zunger “False metals, real insulators, and degenerate gapped metals” Applied Physics Reviews, 2020, 7, 041310, highlighted as Featured/Editor's pick

Doping physics of materials

Our research centers on material doping, a crucial technique that introduces charge carriers through chemical modifications, transforming insulating materials into conductive ones. This process is fundamental to the advancement of functional materials, underpinning numerous applications in solid-state physics and device engineering. Typically, doping enhances the free carrier concentration in a material, with n-type and p-type doping being quintessential, altering the Fermi level to modify conductivity. Recently, the narrative of doping has been extended with the discovery of antidoping phenomena, showing an inverse effect on electronic conductivity. While antidoping presents a novel avenue, the core of our investigation remains on conventional doping and its pivotal role in material science. Our goal is to unravel the intricacies of doping, leverage its potential to design novel materials, and understand the broader implications on electronic structures. Through a proof-of-concept approach, we aim to contribute valuable insights to the field, enhancing the understanding and application of doping phenomena in modern material science and device engineering.

Representative papers:

  1. M. R. Khan, H. R. Gopidi, M. Wlazło, O. I. Malyi* "Fermi level instability as a way to tailor properties of La3Te4" Journal of Physical Chemistry Letters, 2023, 14, 1962

  2. A. Zunger, O. I. Malyi “Understanding doping of quantum materials” Chemical Reviews, 2021, 121, 3031

  3. O. I. Malyi, A. Zunger “Hole antidoping of oxides” Physical Review B, 2020, 101, 235202

  4. K. V. Sopiha, O. I. Malyi, C. Persson, P. Wu “Chemistry of oxygen ionosorption on SnO2 surfaces” ACS Applied Materials & Interfaces, 2021, 13, 33664

  5. O. I. Malyi, K.V. Sopiha, C. Persson “Noble gas as a functional dopant in ZnO” npj Computational Materials, 2019, 5, 38