About

Milena Jovanovic is an Assistant Professor in the Department of Chemistry at NC State University. She began her science education at the University of Belgrade, where she earned a B.S. in chemistry, and continued her studies at the University of Colorado Boulder, obtaining a Ph.D. in chemical physics. Her research uses a chemistry perspective to design new quantum materials and to find access to quantum behavior under milder conditions such as room temperature and pressure. Her work focuses on quantum materials that are at the forefront of the next technological revolution, addressing the challenge of limited known quantum materials and the typical low-temperature, high-pressure conditions under which quantum behavior usually arises. Prior to her appointment at NC State, she conducted postdoctoral research at Princeton University.

Research topics

• Chemistry
• Computer Science
• Condensed matter physics
• Physics
• Quantum mechanics
• Geometry
• Organic chemistry
• Mathematics
• Materials science
• Chemical physics
• Theoretical physics

Selected publications

• Materials Expert-Artificial Intelligence for materials discovery

  Communications Materials · 2025-09-29 · 3 citations

  articleOpen access

  Advances in materials databases create an opportunity to uncover descriptors that predict emergent properties, yet most studies rely on high-throughput ab initio calculations that can diverge from experiment. Experimentalists instead depend on intuition honed by hands-on work. We present “Materials Expert-Artificial Intelligence” (ME-AI), a machine-learning framework that translates this intuition into quantitative descriptors extracted from curated, measurement-based data. Using a set of 879 square-net compounds described using 12 experimental features, we train a Dirichlet-based Gaussian-process model with a chemistry-aware kernel. ME-AI reproduces established expert rules for spotting topological semimetals (TSMs) and reveals hypervalency as a decisive chemical lever in these systems. Remarkably, a model trained only on square-net TSM data correctly classifies topological insulators in rocksalt structures, demonstrating transferability. Complementing electronic-structure theory, our framework scales with growing databases, embeds expert knowledge, offers interpretable criteria, and guides targeted synthesis, accelerating materials discovery and rapid experimental validation across diverse chemical families. Material databases offer avenues for identifying predictive descriptors, yet often rely on data that diverges from experimental results. Here, machine learning was used to capture expert intuition into quantifiable descriptors, revealing hypervalency as a key predictor for topological semimetals.

  PublisherOA PDFDOI

• Chemical enhancement of superconductivity in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>LaRu</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>Si</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> with mode-selective coupling between kagome phonons and flat bands

  Physical Review Research · 2025-05-20 · 4 citations

  articleOpen access

  In kagome metals, flat electronic bands induced by frustrated hopping are a platform for strong electron correlations. Here, we investigate the superconductivity in the kagome system <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mrow><a:msub><a:mi>LaRu</a:mi><a:mn>3</a:mn></a:msub><a:msub><a:mrow><a:mo>(</a:mo><a:msub><a:mi>Si</a:mi><a:mrow><a:mn>1</a:mn><a:mo>−</a:mo><a:mi>x</a:mi></a:mrow></a:msub><a:msub><a:mi>Ge</a:mi><a:mi>x</a:mi></a:msub><a:mo>)</a:mo></a:mrow><a:mn>2</a:mn></a:msub></a:mrow></a:math> by chemical pressure tuning while preserving the Ru-<b:math xmlns:b="http://www.w3.org/1998/Math/MathML"><b:mrow><b:mn>4</b:mn><b:mi>d</b:mi></b:mrow></b:math> states that constitute the kagome flat bands. We observe a sizable enhancement in the density of states up to <c:math xmlns:c="http://www.w3.org/1998/Math/MathML"><c:mrow><c:mi>x</c:mi><c:mo>=</c:mo><c:mn>0.07</c:mn></c:mrow></c:math>, as determined by the specific heat, with a concomitant increase in the superconducting transition temperature <d:math xmlns:d="http://www.w3.org/1998/Math/MathML"><d:msub><d:mi>T</d:mi><d:mi mathvariant="normal">c</d:mi></d:msub></d:math>. Ge dopants induce a uniaxial lattice expansion along the <f:math xmlns:f="http://www.w3.org/1998/Math/MathML"><f:mi>c</f:mi></f:math> axis. Our first-principles calculations suggest that this mitigates the detrimental effect of hybridization between kagome layers and reduces the dispersion of the Ru-<g:math xmlns:g="http://www.w3.org/1998/Math/MathML"><g:msub><g:mi>d</g:mi><g:mrow><g:msup><g:mi>x</g:mi><g:mn>2</g:mn></g:msup><g:mo>−</g:mo><g:msup><g:mi>y</g:mi><g:mn>2</g:mn></g:msup></g:mrow></g:msub></g:math> flat band. The calculated chemical potential moves closer to the maximum in the energy-dependent density of states. Our result is consistent with a theoretical prediction of tunable flat-band superconductivity in <h:math xmlns:h="http://www.w3.org/1998/Math/MathML"><h:mrow><h:msub><h:mi>LaRu</h:mi><h:mn>3</h:mn></h:msub><h:msub><h:mi>Si</h:mi><h:mn>2</h:mn></h:msub></h:mrow></h:math> by mode-selective coupling between specific kagome phonons and the Ru-<i:math xmlns:i="http://www.w3.org/1998/Math/MathML"><i:msub><i:mi>d</i:mi><i:mrow><i:msup><i:mi>x</i:mi><i:mn>2</i:mn></i:msup><i:mo>−</i:mo><i:msup><i:mi>y</i:mi><i:mn>2</i:mn></i:msup></i:mrow></i:msub></i:math> orbitals.

  PublisherDOI

• Successive Orthorhombic Distortions in Kagome Metals by Molecular Orbital Formation

  Advanced Materials · 2025-12-05 · 1 citations

  articleOpen access

  Abstract The kagome lattice, with its inherent frustration, hosts a plethora of exotic phenomena, including the emergence of 3 q charge‐density‐wave order. The high rotational symmetry required to realize such an unconventional charge order is broken in many kagome materials by orthorhombic distortions at high temperature, the origin of which remains much less examined despite their ubiquity. In this study, synchrotron X‐ray diffraction reveals a structural phase transition from a parent hexagonal structure to an orthorhombic ground state, mediated by a critical regime with diffuse scattering in the prototypical kagome metals R Ru 3 Si 2 ( R = Nd, Pr). Structural analysis uncovers partially ordered bonds between kagome layers in the orthorhombic phases. Accordingly, a short‐range correlated dimer model on the kagome layers reproduces the diffuse scattering, with the short‐range order arising from competing structures induced by the geometrical frustration of the kagome lattice. The observations point to molecular orbital formation between Ru orbitals as the driving force behind the transition, consistent with ab initio calculations. A framework based on electronegativity and a tolerance factor is proposed to evaluate the stability of the hexagonal phase in various kagome metals, guiding the design of highly symmetric materials.

  PublisherOA PDFDOI

• Successive orthorhombic distortions in kagome metals by molecular orbital formation

  arXiv (Cornell University) · 2025-07-23

  preprintOpen access

  The kagome lattice, with its inherent frustration, hosts a plethora of exotic phenomena, including the emergence of $3\mathbf{q}$ charge density wave order. The high rotational symmetry, required to realize such an unconventional charge order, is broken in many kagome materials by orthorhombic distortions at high temperature, the origin of which is much less discussed despite their ubiquity. In this study, synchrotron X-ray diffraction reveals a structural phase transition from a parent hexagonal phase to an orthorhombic ground state, mediated by a critical regime of diffuse scattering in the prototypical kagome metals $R$Ru$_3$Si$_2$ ($R$=rare-earth). Structural analysis uncovers an interlayer dimerization of kagome atoms in the low-temperature phase. Accordingly, a dimer model with one-dimensional disorder on kagome layers successfully reproduces the diffuse scattering. The observations point to molecular orbital formation between kagome $4d_{z^2}$ orbitals as the driving force behind the transition, consistent with \textit{ab initio} calculations. A framework based on electronegativity and atomic radii is proposed to evaluate the stability of the hexagonal phase in kagome metals, guiding the design of highly symmetric materials.

  PublisherOA PDFDOI

• Recipe for Flat Bands in Pyrochlore Materials: A Chemist’s Perspective

  Journal of the American Chemical Society · 2025-05-19 · 3 citations

  articleOpen access

  Materials in which atoms are arranged in a pyrochlore lattice have found renewed interest, as, at least theoretically, orbitals on that lattice can form flat bands. However, real materials often do not behave according to theoretical models, which is why there has been a dearth of pyrochlore materials exhibiting flat band physics. Here, we examine the conditions under which ideal "pyrochlore bands" can exist in real materials and how to have those close to the Fermi level. We find that the simple model used in the literature does not apply to the bands at the Fermi level in real pyrochlore materials. However, surprisingly, we find that certain oxide compounds that have oxygen orbitals inside the pyrochlore tetrahedra do exhibit near-ideal pyrochlore bands near the Fermi level. We explain this observation by a generalized tight-binding model, including the oxygen orbitals. We further classify all known pyrochlore materials based on their crystal structure, band structure, and chemical characteristics and propose materials to study in future experiments.

  PublisherOA PDFDOI

• Conformational Analysis of Swallowtail Motifs in Porphyrins

  The Journal of Organic Chemistry · 2024-12-20 · 3 citations

  article

  Aqueous solubilization of porphyrins, often accomplished with appended polar aryl groups, can also be achieved with symmetrically branched alkyl (i.e., swallowtail) groups terminated with polar moieties. Here, carboxylic acids are employed as termini (versus prior phosphono- or phosphoester termini) in designs of trans-AB-porphyrins bearing a single swallowtail group (A) or trans-A2-porphyrins bearing two swallowtail groups. Variable-temperature 1H NMR studies (−60 to 97 °C) revealed that the 4-heptanedioic acid group at the meso-position of the free base porphyrin rotates with rate constant 5 s–1 (310 K) and Arrhenius energy barrier Ea = 11.5 kcal/mol, whereas an isopropyl group undergoes rotation ∼1000-times faster (k = 5770 s–1). The interconversion is sufficiently fast that conformational diastereomers, as when two such swallowtail groups are present in a trans-A2-porphyrin, would not be isolable at room temperature (Class I atropisomers). DFT calculations (4 porphyrins containing the isopropyl or 4-heptanedioic acid groups) showed that the lowest energy conformer contains the swallowtail C–H unit in the plane of the porphyrin. The presence of one or two 4-heptanedioic acid moieties imparted solubility of the porphyrin in phosphate-buffered saline (PBS). The results suggest applications in the life sciences where compact, aqueous-soluble porphyrins are desired.

  PublisherDOI

• Designing giant Hall response in layered topological semimetals

  Nature Communications · 2024-11-22 · 7 citations

  articleOpen access

  Noncoplanar magnets are excellent candidates for spintronics. However, such materials are difficult to find, and even more so to intentionally design. Here, we report a chemical design strategy that allows us to find a series of noncoplanar magnets—Ln3Sn7 (Ln = Dy, Tb)—by targeting layered materials that have decoupled magnetic sublattices with dissimilar single-ion anisotropies and combining those with a square-net topological semimetal sublattice. Ln3Sn7 shows high carrier mobilities upwards of 17,000 cm2 ⋅ V−1 ⋅ s−1, and hosts noncoplanar magnetic order. This results in a giant Hall response with an anomalous Hall angle of 0.17 and Hall conductivity of over 42,000 Ω−1 ⋅ cm−1—a value over an order of magnitude larger than the established benchmarks in Co3Sn2S2 and Fe thin films. Noncoplanar magnets are promising for spintronics but are rare and challenging to find. Here, the authors provide a chemical design strategy to produce materials with noncoplanar magnetic orders, and strong signatures of their magnetism in the Hall effect.

  PublisherOA PDFDOI

• Toward 1D Transport in 3D Materials: SOC‐Induced Charge‐Transport Anisotropy in Sm₃ZrBi₅

  Advanced Materials · 2024-05-21 · 10 citations

  articleOpen access

  Abstract 1D charge transport offers great insight into strongly correlated physics, such as Luttinger liquids, electronic instabilities, and superconductivity. Although 1D charge transport is observed in nanomaterials and quantum wires, examples in bulk crystalline solids remain elusive. In this work, it is demonstrated that spin‐orbit coupling (SOC) can act as a mechanism to induce quasi‐1D charge transport in the Ln 3 MPn 5 (Ln = lanthanide; M = transition metal; Pn = Pnictide) family. From three example compounds, La 3 ZrSb 5 , La 3 ZrBi 5 , and Sm 3 ZrBi 5 , density functional theory calculations with SOC included show a quasi‐1D Fermi surface in the bismuthide compounds, but an anisotropic 3D Fermi surface in the antimonide structure. By performing anisotropic charge transport measurements on La 3 ZrSb 5 , La 3 ZrBi 5 , and Sm 3 ZrBi 5 , it is demonstrated that SOC starkly affects their anisotropic resistivity ratios (ARR) at low temperatures, with an ARR of ≈4 in the antimonide compared to ≈9.5 and ≈22 (≈32 after magnetic ordering) in La 3 ZrBi 5 and Sm 3 ZrBi 5 , respectively. This report demonstrates the utility of spin‐orbit coupling to induce quasi‐low‐dimensional Fermi surfaces in anisotropic crystal structures, and provides a template for examining other systems.

  PublisherOA PDFDOI

• Synthesis of a model phyllobilin bearing an optical marker

  New Journal of Chemistry · 2024-01-01 · 2 citations

  articleOpen access

  Phyllobilins – important natural products derived from chlorophylls – contain a characteristic conjugation in the southern rim, which is mimicked here in a synthetic analogue.

  PublisherOA PDFDOI

• Accessing bands with extended quantum metric in kagome Cs ₂ Ni ₃ S ₄ through soft chemical processing

  Science Advances · 2024-09-20 · 6 citations

  articleOpen access

  Flat bands that do not merely arise from weak interactions can produce exotic physical properties, such as superconductivity or correlated many-body effects. The quantum metric can differentiate whether flat bands will result in correlated physics or are merely dangling bonds. A potential avenue for achieving correlated flat bands involves leveraging geometrical constraints within specific lattice structures, such as the kagome lattice; however, materials are often more complex. In these cases, quantum geometry becomes a powerful indicator of the nature of bands with small dispersions. We present a simple, soft-chemical processing route to access a flat band with an extended quantum metric below the Fermi level. By oxidizing Ni-kagome material Cs 2 Ni 3 S 4 to CsNi 3 S 4 , we see a two orders of magnitude drop in the room temperature resistance. However, CsNi 3 S 4 is still insulating, with no evidence of a phase transition. Using experimental data, density functional theory calculations, and symmetry analysis, our results suggest the emergence of a correlated insulating state of unknown origin.

  PublisherDOI

Frequent coauthors

• Josef Michl

  University of Colorado Boulder

  53 shared

• Zdeněk Havlas

  Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

  19 shared

• Eric A. Buchanan

  University of Colorado Boulder

  15 shared

• Leslie M. Schoop

  Princeton University

  13 shared

• Paul I. Dron

  13 shared

• Jared P. Bozzone

  University of Colorado Boulder

  13 shared

• Thomas F. Magnera

  University of Colorado System

  13 shared

• Jason F. Khoury

  9 shared

Labs

• Milena Jovanovic LabPI

Education

• Ph.D., Chemistry

  University of Colorado Boulder

  2019

• B.S., Chemistry

  University of Belgrade

  2013