Portrait of Shashi B. Mishra

Shashi B. Mishra

Assistant Research Scientist, Department of Electrical & Computer Engineering,
University of Maryland, College Park

About

I am a theoretical condensed matter physicist and computational materials scientist with expertise in first-principles simulations, many-body theory, and high-performance computing. My work focuses on understanding quantum materials through electron-phonon interactions, with particular interests in superconductivity beyond the Migdal approximation, transport in topological semimetals, and light-induced magnetic phenomena in metals. I am also a contributor to the open-source EPW code, where I have implemented electron-phonon vertex corrections and efficient two-level MPI parallelization strategies for superconductivity.

Vertex corrections to the electron-phonon interaction in H3S and Pb, from DFT.

Vertex corrections in H3S

npj Comput. Mater. 11, 342 (2025)

First-principles electron-phonon vertex corrections reduce the predicted Tc of H3S by roughly a quarter, while leaving conventional superconductors like Pb essentially untouched — refining the Migdal framework for high-pressure hydrides.

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Electrical conductivity of the Weyl semimetal TaAs family from first principles.

Transport in topological materials

Phys. Rev. B 113, 045202 (2026) · Phys. Rev. B 112, 104311 (2025)

Phonon-limited carrier transport in Weyl semimetals — established first for TaAs (2025) and then traced systematically across the TaAs family (2026) — resolving how Berry-curvature-rich bands and electron–phonon scattering jointly shape conductivity.

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Emergent quantum phenomena in DFT-predicted Na-intercalated graphite compounds.

Na-intercalated graphite superconductors

Phys. Rev. B 110, 174508 (2024)

A stability–superconductivity map for compressed Na-intercalated graphite — charting the stoichiometries and pressures that maximize phonon-mediated Tc within the Migdal regime to guide experimental synthesis.

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Isotope effect and anharmonic phonons in H3S versus D3S superconductors.

Non-adiabatic & anharmonic H3S / D3S

Annalen der Physik 538, e00553 (2026)

Full-bandwidth ab initio Eliashberg calculations that quantify how non-adiabatic electron-phonon coupling and phonon anharmonicity jointly reshape the isotope effect and Tc in H3S and D3S.

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First-principles inverse Faraday response across the 3d, 4d, and 5d transition metal series.

Inverse Faraday effect in metals

Phys. Rev. B 111, 174413 (2025) · Phys. Rev. B 107, 214432 (2023) · Phys. Rev. Mater. 7, 125202 (2023)

A gauge-invariant first-principles theory of light-induced magnetization — formulated for non-magnetic metals using degenerate perturbation theory with Wannier interpolation (2023), validated by transient-ellipsometry measurements (2023), and traced systematically across the 3d, 4d, and 5d series (2025) to enable ultrafast optical control of magnetism.

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Two-dimensional framework materials for next-generation battery anodes and cathodes.

Energy materials by design

ACS Appl. Energy Mater. 4, 7786 (2021)

First-principles design of two-dimensional anodes and cathodes — Si2BN, graphyne, graphdiyne — for next-generation Al- and Mg-ion batteries, balancing capacity, diffusivity, and structural stability.

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Si2BN 2D nanosheet as an anode for Mg- and Al-ion batteries.

Si2BN for energy storage devices

ACS Appl. Nano Mater. 3, 9055 (2020) · J. Energy Storage 77, 109913 (2024)

The unique 2D Si2BN sheet is exploited as an anode for Mg-ion (2020) and high-capacity Al-ion (2024) batteries — its semimetallic electronic structure, low Mg/Al migration barrier, and high theoretical capacity enable fast charge/discharge cycles suitable for high-performance anodes.

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Fluorine intercalation between graphene layers forming a dimerized spin lattice.

Suspended spin lattice in fluorine–graphene

Phys. Rev. Mater. 4, 074411 (2020)

Fluorine intercalated between graphene layers is pseudoatomized through bond stretching and charge transfer, stabilizing a spin-polarized ground state with long-range magnetic order — an artificial van der Waals spin lattice with the graphene host retaining its pristine bands.

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Defect dynamics and CeO2/g-C3N4 heterojunction for photocatalysis.

Catalytic activities of defect / heterostructure CeO2

Adv. Funct. Mater. e13933 (2025) · ACS Appl. Mater. Interfaces (2025)

First-principles analysis of photo-excited defect dynamics in CeO2 and of the electrostatic-self-assembled CeO2/g-C3N4 heterojunction — two routes that respectively enhance CO2 photoreduction and photocatalytic hydrogen evolution on ceria surfaces.

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Swift heavy-ion irradiation modifying TiO2 nanorods.

Irradiation-induced activity in TiO2

Mater. Sci. Eng. B 326, 119210 (2026) · Nanoscale Adv. 4, 241 (2022)

Swift heavy-ion irradiation tailors the crystallinity, morphology, and electronic structure of TiO2 nanorods via a thermal-spike mechanism — unlocking anomalous gas-sensing characteristics and modified catalytic activity beyond what pristine growth can deliver.

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Triangular lattice of Mn2+ spins in the double perovskite Ba2MnTeO6.

Magnetic order in Ba2MnTeO6

Sci. Rep. 11, 6959 (2021)

Experiment and DFT+U together resolve competing intra- and inter-layer AFM exchanges on the Mn2+ triangular lattice of Ba2MnTeO6, stabilizing a 3D long-range magnetic ordering that matches the measured Curie–Weiss temperature at U = 5.75 eV.

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Low-strain commensurate graphene/TiO2 interface with Dirac-cone preservation.

Graphene / TiO2 interface

Appl. Surf. Sci. 542, 148709 (2021)

A low-strain commensurate graphene/TiO2 interface preserves graphene's gapless Dirac bands under strain; in the AB-stacked bilayer, interfacial charge transfer opens a narrow bandgap — enabling visible-light-sensitized photocatalysis.

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Double-perovskite heterostructure hosting a spin-polarized two-dimensional electron gas.

Spin-polarized 2DEG in oxide heterostructures

Phys. Rev. B 98, 115155 (2018)

A non-polar oxide heterostructure Sr2FeMoO6/La2CoMnO6 realizes a spin-polarized two-dimensional electron gas through quantum confinement and orbital manipulation — a route distinct from LaAlO3/SrTiO3-like polar interfaces.

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Three-state model for CO2 adsorption on anatase TiO2(001) surface.

Three-state model of CO2 on TiO2(001)

Phys. Rev. Mater. 2, 115801 (2018)

A three-state model couples surface deformation, charge transfer, and molecular-orbital bonding to explain CO2 adsorption on anatase TiO2(001) — predicting uniaxial, long-ranged interactions and strong binding-energy anisotropy confirmed by density-of-states analysis.

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Reactivity order across anatase TiO2 facets for CO2 and H2O co-adsorption.

Facet-dependent CO2 catalysis on TiO2

Appl. Surf. Sci. 531, 147330 (2020)

Ranking CO2, H2O, and co-adsorption-driven bicarbonate formation across low-index anatase TiO2 facets — including the reconstructed (1×4)-(001) — with the change in exchange–correlation energy serving as a quantitative bond-strength indicator.

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Reaction pathway for NO2 dissociation on rutile TiO2(110) surface.

NO2 dissociation on rutile TiO2(110)

J. Phys. Chem. C 124, 8786 (2020)

DFT reaction-pathway analysis for NO2 on rutile TiO2(110): NO2 dimerizes into a short-lived N2O4 that dissociates to ionic species and, with H2O present, converts to HONO and HNO3 — a roadmap for toxic-gas conversion on oxide surfaces.

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Research themes

Superconductivity & electron-phonon coupling

Phonon-mediated pairing beyond Migdal, vertex corrections, anharmonicity, and first-principles design of ambient-pressure superconductors.

Topological transport & Berry curvature

Phonon-limited carrier transport in Weyl and Dirac semimetals; Berry-curvature-driven anomalous responses from first principles.

Light–matter interaction

Inverse Faraday effect across 3d–5d metals, non-thermal phase transitions, and ultrafast optical control of magnetism.

Energy materials & catalysis

Design of two-dimensional battery anodes (Si2BN, graphdiyne, graphyne) and catalytically active oxide surfaces and interfaces.

Selected publications

  1. S. B. Mishra, Z. Liu, S. Tiwari, F. Giustino, E. R. Margine. Comparative study of phonon-limited carrier transport in the Weyl semimetal TaAs family. Phys. Rev. B 113, 045202 (2026).
  2. S. B. Mishra, E. R. Margine. Nonadiabatic and anharmonic effects in high-pressure H3S and D3S superconductors. Annalen der Physik 538, e00553 (2026).
  3. S. B. Mishra, H. Mori, E. R. Margine. Electron-phonon vertex correction effect in superconducting H3S. npj Computational Materials 11, 342 (2025).
  4. S. B. Mishra. Inverse Faraday effect in 3d, 4d, and 5d transition metals. Phys. Rev. B 111, 174413 (2025).
  5. Z. Liu, S. B. Mishra, J.-M. Lihm, S. Poncé, E. R. Margine. Phonon-limited carrier transport in the Weyl semimetal TaAs. Phys. Rev. B 112, 104311 (2025).
  6. X. Zhang, S. B. Mishra, E. R. Margine, E. Kioupakis. Cubic BeB2: a metastable p-type conductive material from first principles. Phys. Rev. B 112, 155206 (2025).
  7. S. B. Mishra, E. T. Marcial, S. Debata, A. N. Kolmogorov, E. R. Margine. Stability–superconductivity map for compressed Na-intercalated graphite. Phys. Rev. B 110, 174508 (2024).
  8. S. B. Mishra, S. Coh. Spin contribution to the inverse Faraday effect of nonmagnetic metals. Phys. Rev. B 107, 214432 (2023).
  9. S. B. Mishra, Abhijitha V. G., S. Ramaprabhu, B. R. K. Nanda. Graphdiyne — a promising cathode material for aluminium dual-ion batteries. ACS Appl. Energy Mater. 4, 7786 (2021).
  10. P. Panigrahi, S. B. Mishra, T. Hussain, B. R. K. Nanda, R. Ahuja. Si2BN nanosheets as anode materials for magnesium-ion batteries. ACS Appl. Nano Mater. 3, 9055 (2020).

See the full publication list for all work.

Curriculum vitae

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Contact

Email

Department of Electrical & Computer Engineering
University of Maryland, College Park, MD 20742