Imperial College London

DrJohannesLischner

Faculty of EngineeringDepartment of Materials

Royal Society Fellow and Lecturer
 
 
 
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Contact

 

+44 (0)20 7594 9949j.lischner

 
 
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Location

 

342Bessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

36 results found

Román Castellanos L, Hess O, Lischner J, 2019, Single plasmon hot carrier generation in metallic nanoparticles, Communications Physics, Vol: 2

JOURNAL ARTICLE

Lischner J, 2019, Multiscale modelling of charged impurities in two-dimensional materials, Computational Materials Science, Vol: 160, Pages: 368-373, ISSN: 0927-0256

© 2019 Elsevier B.V. Charged impurities influence functional properties of two-dimensional materials and a detailed theoretical understanding of charged defects is required to enable a rational design of defect-engineered nanomaterials for applications in ultrathin devices. To achieve this goal, we have developed multiscale approaches that combine atomistic first-principles theories, such as density-functional theory, with coarse-grained continuum models, such as effective mass models. This allows us to model large supercells which are required to accurately describe the slow decay of the screened defect potential and the defect-induced changes in the electronic properties of the two-dimensional host material. I will describe the results of our multiscale calculations for charged defects in doped graphene and in transition-metal dichalcogenide monolayers which have revealed novel mechanisms for controlling and tuning the electronic structure of two-dimensional materials.

JOURNAL ARTICLE

Regoutz A, Ganose AM, Blumenthal L, Schlueter C, Lee T-L, Kieslich G, Cheetham AK, Kerherve G, Huang Y-S, Chen R-S, Vinai G, Pincelli T, Panaccione G, Zhang KHL, Egdell RG, Lischner J, Scanlon DO, Payne DJet al., 2019, Insights into the electronic structure of OsO2 using soft and hard x-ray photoelectron spectroscopy in combination with density functional theory, PHYSICAL REVIEW MATERIALS, Vol: 3, ISSN: 2475-9953

JOURNAL ARTICLE

Kennes DM, Lischner J, Karrasch C, 2018, Strong correlations and d+ id superconductivity in twisted bilayer graphene, Physical Review B, Vol: 98, ISSN: 2469-9950

© 2018 American Physical Society. We compute the phase diagram of twisted bilayer graphene near the magic angle where the occurrence of flat bands enhances the effects of electron-electron interactions and thus unleashes strongly correlated phenomena. Most importantly, we find a crossover between d+id superconductivity and antiferromagnetic insulating behavior near half filling of the lowest electron band when the temperature is increased. This is consistent with recent experiments. Our results are obtained using unbiased many-body renormalization group techniques combined with a mean-field analysis of the effective couplings. We provide a qualitative understanding by considering the competition between Fermi-surface nesting and van Hove singularities.

JOURNAL ARTICLE

Kahk JM, Lischner J, 2018, Core electron binding energies of adsorbates on Cu(111) from first-principles calculations., Phys Chem Chem Phys, Vol: 20, Pages: 30403-30411

Core-level X-ray Photoelectron Spectroscopy (XPS) is often used to study the surfaces of heterogeneous copper-based catalysts, but the interpretation of measured spectra, in particular the assignment of peaks to adsorbed species, can be extremely challenging. In this study we present a computational scheme which combines the use of slab models of the surface for geometry optimization with cluster models for core electron binding energy calculation. We demonstrate that by following this modelling strategy first principles calculations can be used to guide the analysis of experimental core level spectra of complex surfaces relevant to heterogeneous catalysis. The all-electron ΔSCF method is used for the binding energy calculations. Specifically, we calculate core-level binding energy shifts for a series of adsorbates on Cu(111) and show that the resulting C1s and O1s binding energy shifts for adsorbed CO, CO2, C2H4, HCOO, CH3O, H2O, OH, and a surface oxide on Cu(111) are in good overall agreement with the experimental literature.

JOURNAL ARTICLE

Wong D, Wang Y, Jin W, Tsai H-Z, Bostwick A, Rotenberg E, Kawakami RK, Zettl A, Mostofi AA, Lischner J, Crommie MFet al., 2018, Microscopy of hydrogen and hydrogen-vacancy defect structures on graphene devices, PHYSICAL REVIEW B, Vol: 98, ISSN: 2469-9950

JOURNAL ARTICLE

Aghajanian M, Mostofi AA, Lischner J, 2018, Tuning electronic properties of transition-metal dichalcogenides via defect charge, SCIENTIFIC REPORTS, Vol: 8, ISSN: 2045-2322

JOURNAL ARTICLE

Zhang J, Hong H, Zhang J, Fu H, You P, Lischner J, Liu K, Kaxiras E, Meng Set al., 2018, New Pathway for Hot Electron Relaxation in Two-Dimensional Heterostructures, NANO LETTERS, Vol: 18, Pages: 6057-6063, ISSN: 1530-6984

JOURNAL ARTICLE

Santos FJD, Bahamon DA, Muniz RB, McKenna K, Castro EV, Lischner J, Ferreira Aet al., 2018, Impact of complex adatom-induced interactions on quantum spin Hall phases, Physical Review B, Vol: 98, ISSN: 2469-9950

© 2018 American Physical Society. Adsorbate engineering offers a seemingly simple approach to tailor spin-orbit interactions in atomically thin materials and thus to unlock the much sought-after topological insulating phases in two dimensions. However, the observation of an Anderson topological transition induced by heavy adatoms has proved extremely challenging despite substantial experimental efforts. Here, we present a multiscale approach combining advanced first-principles methods and accurate single-electron descriptions of adatom-host interactions using graphene as a prototypical system. Our study reveals a surprisingly complex structure in the interactions mediated by random adatoms, including hitherto neglected hopping processes leading to strong valley mixing. We argue that the unexpected intervalley scattering strongly impacts the ground state at low adatom coverage, which would provide a compelling explanation for the absence of a topological gap in recent experimental reports on graphene. Our conjecture is confirmed by real-space Chern number calculations and large-scale quantum transport simulations in disordered samples. This resolves an important controversy and suggests that a detectable topological gap can be achieved by increasing the spatial range of the induced spin-orbit interactions on graphene, e.g., using nanoparticles.

JOURNAL ARTICLE

Ranno L, Dal Forno S, Lischner J, 2018, Computational design of bimetallic core-shell nanoparticles for hot-carrier photocatalysis, NPJ COMPUTATIONAL MATERIALS, Vol: 4, ISSN: 2057-3960

JOURNAL ARTICLE

Dal Forno S, Ranno L, Lischner J, 2018, Material, Size, and Environment Dependence of Plasmon-Induced Hot Carriers in Metallic Nanoparticles, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 122, Pages: 8517-8527, ISSN: 1932-7447

JOURNAL ARTICLE

Zhang J, Zhang J, Zhou L, Cheng C, Lian C, Liu J, Tretiak S, Lischner J, Giustino F, Meng Set al., 2018, Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol: 57, Pages: 4585-4589, ISSN: 1433-7851

JOURNAL ARTICLE

Corsetti F, Mostofi AA, Lischner J, 2017, First-principles multiscale modelling of charged adsorbates on doped graphene, 2D MATERIALS, Vol: 4, ISSN: 2053-1583

JOURNAL ARTICLE

Wong D, Corsetti F, Wang Y, Brar VW, Tsai H-Z, Wu Q, Kawakami RK, Zettl A, Mostofi AA, Lischner J, Crommie MFet al., 2017, Spatially resolving density-dependent screening around a single charged atom in graphene, PHYSICAL REVIEW B, Vol: 95, ISSN: 2469-9950

JOURNAL ARTICLE

Song W, Lischner J, Rocha VG, Qin H, Qi J, Hadden JHL, Mattevi C, Xie F, Riley DJet al., 2017, Tuning the Double Layer of Graphene Oxide through Phosphorus Doping for Enhanced Supercapacitance, ACS ENERGY LETTERS, Vol: 2, Pages: 1144-1149, ISSN: 2380-8195

JOURNAL ARTICLE

Adabi M, Lischner J, Hanham SM, Mihai AP, Shaforost O, Wang R, Hao L, Petrov PK, Klein Net al., 2017, Microwave Study of Field-Effect Devices Based on Graphene/Aluminum Nitride/Graphene Structures, SCIENTIFIC REPORTS, Vol: 7, ISSN: 2045-2322

JOURNAL ARTICLE

Blumenthal L, Kahk JM, Sundararaman R, Tangney P, Lischner Jet al., 2017, Energy level alignment at semiconductor-water interfaces from atomistic and continuum solvation models, RSC ADVANCES, Vol: 7, Pages: 43660-43670, ISSN: 2046-2069

JOURNAL ARTICLE

Wickenburg S, Lu J, Lischner J, Tsai H-Z, Omrani AA, Riss A, Karrasch C, Bradley A, Jung HS, Khajeh R, Wong D, Watanabe K, Taniguchi T, Zettl A, Neto AHC, Louie SG, Crommie MFet al., 2016, Tuning charge and correlation effects for a single molecule on a graphene device, NATURE COMMUNICATIONS, Vol: 7, ISSN: 2041-1723

JOURNAL ARTICLE

Vigil-Fowler D, Louie SG, Lischner J, 2016, Dispersion and line shape of plasmon satellites in one, two, and three dimensions, PHYSICAL REVIEW B, Vol: 93, ISSN: 2469-9950

JOURNAL ARTICLE

McClain J, Lischner J, Watson T, Matthews DA, Ronca E, Louie SG, Berkelbach TC, Chan GK-Let al., 2016, Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations, PHYSICAL REVIEW B, Vol: 93, ISSN: 2469-9950

JOURNAL ARTICLE

Lischner J, Nemsak S, Conti G, Gloskovskii A, Palsson GK, Schneider CM, Drube W, Louie SG, Fadley Cet al., 2016, Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory, JOURNAL OF APPLIED PHYSICS, Vol: 119, ISSN: 0021-8979

JOURNAL ARTICLE

van Setten MJ, Caruso F, Sharifzadeh S, Ren X, Scheffler M, Liu F, Lischner J, Lin L, Deslippe JR, Louie SG, Yang C, Weigend F, Neaton JB, Evers F, Rinke Pet al., 2015, GW100: Benchmarking G(0)W(0) for Molecular Systems, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 11, Pages: 5665-5687, ISSN: 1549-9618

JOURNAL ARTICLE

Lischner J, Palsson GK, Vigil-Fowler D, Nemsak S, Avila J, Asensio MC, Fadley CS, Louie SGet al., 2015, Satellite band structure in silicon caused by electron-plasmon coupling, PHYSICAL REVIEW B, Vol: 91, ISSN: 1098-0121

JOURNAL ARTICLE

Liu F, Lin L, Vigil-Fowler D, Lischner J, Kemper AF, Sharifzadeh S, da Jornadad FH, Deslippe J, Yang C, Neaton JB, Louie SGet al., 2015, Numerical integration for ab initio many-electron self energy calculations within the GW approximation, JOURNAL OF COMPUTATIONAL PHYSICS, Vol: 286, Pages: 1-13, ISSN: 0021-9991

JOURNAL ARTICLE

Lischner J, Bazhirov T, MacDonald AH, Cohen ML, Louie SGet al., 2015, First-principles theory of electron-spin fluctuation coupling and superconducting instabilities in iron selenide, PHYSICAL REVIEW B, Vol: 91, ISSN: 1098-0121

JOURNAL ARTICLE

Kapilashrami M, Conti G, Zegkinoglou I, Nemsak S, Conlon CS, Torndahl T, Fjallstrom V, Lischner J, Louie SG, Hamers RJ, Zhang L, Guo J-H, Fadley CS, Himpsel FJet al., 2014, Boron Doped diamond films as electron donors in photovoltaics: An X-ray absorption and hard X-ray photoemission study, JOURNAL OF APPLIED PHYSICS, Vol: 116, ISSN: 0021-8979

JOURNAL ARTICLE

Lischner J, Sharifzadeh S, Deslippe J, Neaton JB, Louie SGet al., 2014, Effects of self-consistency and plasmon-pole models on G W calculations for closed-shell molecules, PHYSICAL REVIEW B, Vol: 90, ISSN: 1098-0121

JOURNAL ARTICLE

Bernardi M, Vigil-Fowler D, Lischner J, Neaton JB, Louie SGet al., 2014, Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon, PHYSICAL REVIEW LETTERS, Vol: 112, ISSN: 0031-9007

JOURNAL ARTICLE

Lischner J, Vigil-Fowler D, Louie SG, 2014, Satellite structures in the spectral functions of the two-dimensional electron gas in semiconductor quantum wells: A GW plus cumulant study, PHYSICAL REVIEW B, Vol: 89, ISSN: 1098-0121

JOURNAL ARTICLE

Lischner J, Bazhirov T, MacDonald AH, Cohen ML, Louie SGet al., 2014, Effect of spin fluctuations on quasiparticle excitations: First-principles theory and application to sodium and lithium, PHYSICAL REVIEW B, Vol: 89, ISSN: 1098-0121

JOURNAL ARTICLE

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