Multiscale Mathematical Modeling and Design Realization of Novel 2D Functional Materials
Publications
2019
Jean Choukroun, Marco Pala, Shiang Fang, Efthimios Kaxiras, and Philippe Dollfus. High performance tunnel field effect transistors based on in-plane transition metaldichalcogenide heterojunctions.
NANOTECHNOLOGY Vol. 30, 025201 (2019)
Funded by: NSF grant DMR- 1231319, ARO MURI award W911NF-14-0247. https://arxiv.org/abs/1807.07128
2018
S. Bhandari, K. Wang, K. Watanabe, T. Taniguchi, P. Kim and R. M. Westervelt. Imaging quantum dot formation in MoS2 nanostructures. Nanotechnology, in press (2018). DOI
Daniel Larson, Ioanna Fampiou, Gunn Kim, and Efthimios Kaxiras. Lithium Intercalation in Graphene-MoS2 Heterostructures. Journal of Physical Chemistry C Vol. 122, 24535-24541 (2018)
Funded by: ARO MURI award W911NF-14-0247.
Jin Zhang, Hao Hong, Jia Zhang,Huixia Fu, Peiwei You, Johannes Lischner, Kaihui Liu, Efthimios Kaxiras, and Sheng Meng. New Pathway for Hot Electron Relaxation in Two-Dimensional Heterostructures. NANO LETTERS Vol. 18,6057-6063(2018)
Funded by: ARO MURI award W911NF-14-0247; NSF grant DMR- 1231319
Vera Andreeva, Mitchell Luskin, and Dio Margetis. Nonperturbative nonlinear effects in the dispersion relations for TE and TM plasmons on two-dimensional materials. Physical Review B, page 195407 (16 pp), 2018.
M. Petrovic, B. S. Popescu, U. Bajpai, P. Plechac, B. K. Nikolic, Spin and charge pumping by steady or pulse current-driven magnetic domain wall: A self-consistent multiscale time-dependent-quantum/time-dependent-classical approach, Physical Review Applied (2018)
Marios Mattheakis, G. P. Tsironis, Efthimios Kaxiras Emergence and dynamical properties of stochastic branching in the electronic flows of disordered Dirac solids. Europhysics Letters, Vol. 122, 27003 (2018)
Funded by: EFRI 2-DARE NSF Grant No. 1542807; ARO MURI Award No. W911NF14-0247
A. Kammonen, P. Plechac, M. Sandberg, A. Szepessy;Canonical Quantum Observables for Molecular Systems Approximated by Ab Initio Molecular Dynamics, Ann. Henri Poincaré (2018), July, pp. 1-55,
K. Nikolic, K. Dolui, M. Petrovic, P. Plechac, T. Markussen, and K. Stokbro; First-principles quantum transport modeling of spin-transfer and spin-orbit torques in magnetic multilayers. Handbook of Materials Modeling, W. Andreoni, S. Yip (eds.),
Marmolejo-Tejada, J. H. Garcıa, M. Petrovic, P.-H. Chang, X.-L. Sheng, A. Cresti, P. Plechac, S. Roche, B. K. Nikolic; Deciphering the origin of nonlocal resistance in multiterminal graphene on hexagonal-boron-nitride with ab initio quantum transport: Fermi surface edge currents rather than Fermi sea topological valley currents, Journal of Physics: Materials, 1 (1), p. 015005 (2018)
D. T. Larson and Efthimios Kaxiras, Raman Spectrum of CrI3: an ab-initostudy, Physical Review B (2018), 98, 085406
Funded by: ARO MURI Award No. W911NF14-0247
Paul Cazeaux and M. Luskin. Cauchy-Born strain energy density for coupled incommensurate elastic chain. https://arxiv.org/pdf/1806.10395.pdf
Mathematical Modelling and Numerical Analysis, 52:729–749, 2018.
Matthias Maier, Andrei Nemilentsau, Tony Low, and Mitchell Luskin. Ultracompact amplitude modulator by coupling hyperbolic polaritons over a graphene-covered gap.
ACS Photonics, pages 544, 551, 2018. https://arxiv.org/abs/1709.06626
Stephen Carr, Daniel Massatt, Shiang Fang, Paul Cazeaux, Mitchell Luskin, and Efthimios Kaxiras. Modeling electronic properties of twisted 2d atomic heterostructures. https://arxiv.org/pdf/1803.01242.pdf
In Luis Lopez Bonilla, Efthimios Kaxiras, and Roderick Melnik, editors, Coupled Mathematical Models for Physical and Biological Nanoscale Systems and Their Applications, volume 232, pages 245{265. Springer International Publishing, 2018.
Matthias Maier, Marios Mattheakis, Efthimios Kaxiras, Mitchell Luskin, and Dio Margetis. Universal behavior of dispersive Dirac cone in gradient-index plasmonic metamaterials. Physical Review B, page 035307 (7 pp), 2018.
Funded by: EFRI 2-DARE NSF Grant No. 1542807; ARO MURI Award No. W911NF14-0247
Bediako, D. Kwabena, Mehdi Rezaee, Hyobin Yoo, Daniel T. Larson, SY Frank Zhao, Takashi Taniguchi, Kenji Watanabe, Tina L. Brower-Thomas, Efthimios Kaxiras, and Philip Kim, Heterointerface effects in the electro-intercalation of van der Waals heterostructures, Nature 558 (7710), 425 (2018)
Funded by: ARO MURI award W911NF-14-0247; NSF grant DMR- 123131
Yuan Cao, Valla Fatemi, Ahmet Demir, Shiang Fang, Spencer L Tomarken, Jason Y Luo, Javier D Sanchez-Yamagishi, Kenji Watanabe, Takashi Taniguchi, Efthimios Kaxiras, Ray C Ashoori, Pablo Jarillo-Herrero, Correlated insulator behaviour at half-filling in magic-angle graphene superlattices, Nature 556, 80 (2018).
Funded by: ARO MURI award W911NF-14-0247; NSF grant DMR- 1231319
Yuan Cao, Valla Fatemi, Shiang Fang, Kenji Watanabe, Takashi Taniguchi, Efthimios Kaxiras, Pablo Jarillo-Herrero, Unconventional superconductivity in magic-angle graphene superlattices, Nature 556, 43 (2018).
Funded by: ARO MURI award W911NF-14-0247; NSF grant DMR- 1231319
Yafang Yang, Shiang Fang, Valla Fatemi, Jonathan Ruhman, Efrén Navarro-Moratalla, Kenji Watanabe, Takashi Taniguchi, Efthimios Kaxiras, Pablo Jarillo-Herrero, Enhanced Superconductivity and Suppression of Charge-density Wave Order in 2H-TaS2 in the Two-dimensional Limit Phys. Rev. B 98, 035203 (2018)
Funded by: NSF grant DMR- 1231319; ARO MURI Award No. W911NF14-0247
Athmane Bakhta, Eric Cancès, Paul Cazeaux, Shiang Fang, Efthimios Kaxiras, Compression of Wannier functions into Gaussian-type orbitals, Computer Physics Communications 230, 27-37 (2018)
Funded by: ARO MURI Award No. W911NF14-0247
Daniel Massatt, Stephen Carr, Mitchell Luskin, and Christoph Ortner, Incommensurate Heterostructures in Momentum Space, SIAM J. Multiscale Modeling and Simulations: 16(1) (2018)
S. Bhandari, K. Wang, K. Watanabe, T. Taniguchi, P. Kim and R. M. Westervelt. Imaging quantum dot formation in MoS2 nanostructures. Nanotechnology, in press (2018). DOI
Stephen Carr, Daniel Massatt, Mitchell Luskin, Efthimios Kaxiras, Duality between atomic configurations and Bloch states in twisted 2D bilayers. arXiv:1803.01242
S.Y. F. Zhao, G. A. Elbaz, D. K. Bediako, C. Yu, D. K. Efetov, Y. Guo, J. Ravichandran, K.-A. Min, S. Hong, T. Taniguchi, K. Watanabe, L. E. Brus, X. Roy, and P. Kim. Controlled Electrochemical Intercalation of Graphene/h-BN van der Waals Heterostructures. Nano Letters 18, 460–466 (2018).
K. Wang, K. De Greve, L. A. Jauregui, A. Sushko, A. High, Y. Zhou, G. Scuri, T. Taniguchi, K. Watanabe, M. D. Lukin, H. Park, P. Kim. Electrical Control of Charged Carriers and Excitons in Atomically Thin Semiconductors. Nature Nanotechnology 13, 128–132 (2018).
K. Bediako, M. Rezaee, H. Yoo, D. T. Larson, S. Y. F. Zhao, T. Taniguchi, K. Watanabe, T. L. Brower-Thomas, E. Kaxiras, P.Kim. Heterointerface effects in the electro-intercalation of van der Waals heterostructures. Nature 558, 425–429 (2018). DOI
U. Bajpai, B. S. Popsecu, P. Plechac, B.K. Nikolic, L. E. F. Foa Torres, H. Ishizuka, N. Nagaosa; Spatio-temporal dynamics of shift current quantum pumping by femtosecond light pulse, under review in Nano Letters, arXiv:1803.04404
Shiang Fang, Stephen Carr, Miguel A. Cazalilla, Efthimios Kaxiras, Electronic structure theory of strained two-dimensional materials with hexagonal symmetry, Phys. Rev. B, Vol. 98,075106 Funded by: NSF grant DMR- 1231319; ARO MURI Award No. W911NF14-0247
Jhih-Shih You, Shiang Fang, Su-Yang Xu, Efthimios Kaxiras, Tony Low, The Berry curvature dipole current in transition metal dichalcogenides family. Phys. Rev. B, Vol. 98,121109(RC)
Funded by: NSF grant DMR- 1231319; ARO MURI Award No. W911NF14-0247
Trevor DavidRhone, Wei Chen, Shaan Desai, Amir Yacoby, Efthimios Kaxiras, Materials informatics studies of 2D magnetic materials. arXiv:1806.07989
Stephen Carr, Shiang Fang, Pablo Jarillo-Herrero, Efthimios Kaxiras, Pressure dependence of the magic twist angle in graphene superlattices. Physical Review B, Vol. 98,085144
Funded by: NSF grant DMR- 1231319; ARO MURI Award No. W911NF14-0247
Stephen Carr, Daniel Massatt, Steven B. Torrisi, Paul Cazeaux, Mitchell Luskin, Efthimios Kaxiras, Relaxation and Domain Formation in Incommensurate 2D Heterostructures. Phys. Rev. B, Vol. 98, 224102 (2018) Funded by: ARO MURI award W911NF-14-0247
Grigory Kolesov, Efthimios Kaxiras, Efstratios Manousakis, Density functional theory beyond the Born-Oppenheimer approximation: exact treatment of the ionic zero-point motion. Phys. Rev. B Vol. 98, 195112 (2018)
Funded by: ARO MURI award W911NF-14-0247. arXiv:1804.10852
K. Wang, A. Harzheim, J. U. Lee, T. Taniguchi, K. Watanabe, P. Kim, Tunneling Spectroscopy of Quantum Hall States in Bilayer Graphene PN Networks. Submitted to PNAS, arXiv:1711.03184
H. Yoo, K. Zhang, R. Engelke, P. Cazeaux, S. H. Sung, R. Hovden, A. W. Tsen, T. Taniguchi, K. Watanabe, G.-C. Yi, M. Kim, M. Luskin, E. B. Tadmor, and P. Kim. Atomic reconstruction at van der Waals interface in twisted bilayer graphene. arXiv:1804.03806
M.Wen, S. Carr, S. Fang, E. Kaxiras and, E. B. Tadmor, Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures. Physical Review B, submitted, 2018.
Funded by: ARO MURI award W911NF-14-0247
2017
M. Wen, S.N. Shirodkar, P. Plechac, E. Kaxiras, R.S. Elliott, E. B. Tadmor, A force-matching Stillinger-Weber potential for MoS_2 parameterization and sensitivity analysis. Journal of Appl. Phys. 122, 244301 (2017);
Wei Chen, Yuan Yang, Zhenyu Zhang, and Efthimios Kaxiras, Properties of In-Plane Graphene/MoS2 Heterojunctions.
2D Materials, 4, 045001 (2017). arXiv:1704.02669
M. Maier, D. Margetis, and M. Luskin. Generation of surface plasmon-polaritons by edge effects.
Communications in Mathematical Sciences, 16:77–95, 02 2017. https://arxiv.org/abs/1702.00848
X. Chen, Wei Chen, Zhenyu Zhang, and M. Weinert, Effects of magnetic dopants in (Li0.8M0.2OH)FeSe (M = Fe, Mn, Co): Density functional theory study using a band unfolding technique. Physical Review B, 96, 245111(2017). https://link.aps.org/doi/10.1103/PhysRevB.96.245111
Jin-Ho Choi, Ping Cui, Weisudo apt install xul-ext-lightning Chen, Jun-Hyung Cho, and Zhenyu Zhang, Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials. Wiley Interdisciplinary Reviews: Computational Molecular Science, 7, e1300 (2017). https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1300
Stephen Carr, Daniel Massatt, Shiang Fang, Paul Cazeaux, Mitchell Luskin, and Efthimios Kaxiras, Twistronics: Manipulating the electronic properties of two-dimensional layered structures through their twist angle. Phys. Rev. B, 95, 075420 (2017).
I. Lovchinsky, J. D. Sanchez-Yamagishi, E. K. Urbach, S. Choi, S. Fang, T. I. Andersen, K. Watanabe, T. Taniguchi, A. Bylinskii, E. Kaxiras, P. Kim, H. Park, M. D. Lukin, Magnetic resonance spectroscopy of an atomically thin material using a single-spin qubit. Science 355 (6324), 503 (2017).
M. Mattheakis, G. P. Tsironis, E. Kaxiras, Graphene and Active Metamaterials: Theoretical Methods and Physical Properties. Nanoplasmonics – Fundamentals and Applications, edited by Gregory Barbillon, InTech (2017).
arXiv:1704.01912
Daniel Massatt, Mitchell Luskin, and Christoph Ortner. Electronic density of states for incommensurate layers.
SIAM J. Multiscale Modeling & Simulation, 15:476-499, 2017.
Matthias Maier, Dio Margetis, and Mitchell Luskin. Dipole excitation of surface plasmon on a conducting sheet: finite element approximation and validation. J. Comput. Phys., 126-145, 2017.
Eric Cances, Paul Cazeaux, and Mitchell Luskin. Generalized Kubo formulas for the transport properties of incommensurate 2D atomic heterostructures. Journal of Mathematical Physics, 58:063502, 2017.
Sharmila N. Shirodkar, Marios Mattheakis, Paul Cazeaux, Prineha Narang, Marin Soljacic, Efthimios Kaxiras. Quantum plasmons with optical-range frequencies in doped few-layer graphene. Phys. Rev. B, Vol. 97,195435 (2018)
Funded by: EFRI 2-DARE NSF Grant No. 1542807; ARO MURI Award No. W911NF14-0247
Dio Margetis, Matthias Maier, and Mitchell Luskin. On the Wiener-Hopf method for surface plasmons: Diffraction from semi-infinite metamaterial sheet. Studies in Applied Mathematics, 139(4):599-625, 2017
S. Tao, S. Jafar-Zanjani, S. Inampudi, H. Mosallaei, An integral equation based computational model for simulating substrate-supported 2D sheet structures.
Journal of Computational and Theoretical Nanoscience, accepted. https://doi.org/10.1166/jctn.2017.6807
S. Inampudi, J. Cheng, H. Mosallaei, Graphene-based near-field optical microscopy: High-resolution imaging using reconfigurable gratings,
Applied Optics, vol. 56, no. 11, 2017. https://doi.org/10.1364/AO.56.003132
K. Zhamg and E. B. Tadmor. Energy and moiré patterns in 2D bilayers in translation and rotation: A study using an efficient discrete-continuum interlayer potential,
Extreme Mechanics Letters, 14:16-22, 2017. https://arxiv.org/pdf/1809.08407.pdf
P. Cazeaux, M. Luskin, and E. B. Tadmor. Analysis of rippling in incommensurate one-dimensional coupled chains. SIAM J. Multiscale Modeling and Simulation, 15:56-73, 2017.
M. Wen, J. Li, P. Brommer, R. S. Elliott, , J. P. Sethna, and E. B. Tadmor. A KIM- compliant potfit for fitting sloppy interatomic potentials: Application to the EDIP model for silicon,
Modelling and Simulations in Materials Science and Engineering, 25:014001, 2017. https://arxiv.org/abs/1611.03916
2016
Dio Margetis and Mitchell Luskin. On solutions of Maxwell’s equations with dipole sources over a thin conducting film, Journal of Mathematical Physics, 57(4), 2016. https://arxiv.org/abs/1509.04067v1
Georgios A. Tritsaris, Sharmila N. Shirodkar, Efthimios Kaxiras, Paul Cazeaux, Mitchell Luskin, Petr Plechac, and Eric Cances. Perturbation theory for weakly coupled two-dimensional layers. Journal of Materials Research, 31:959-966, 4 2016.
J. Crossno, J. K. Shi, K. Wang, X. Liu, A. Harzheim, A. Lucas, S. Sachdev, P. Kim, T. Taniguchi, K. Watanabe, T. A. Ohki, K. C. Fong, Observation of the Dirac fluid and the breakdown of the Wiedemann-Franz law in graphene.
Science 351, 1058-1061 (2016).
M. M. Salari, S. Inampundi, K. Zhang, E. B. Tadmor and H. Mosallaei, Mechanical actuation of graphene sheets via optically induced forces. Physical Review B, 94:235403, 2016.
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.235403
S. Inampudi, M. Nazari, A. Forouzmand, and H. Mosallaei, Manipulation of surface plasmon polariton propagation on isotropic and anisotropic two-dimensional materials coupled to boron nitride heterostructures,
J. Appl. Phys., 119, 025301, 2016. https://doi.org/10.1063/1.4939616
S. Jafar-Zanjani, J. Cheng, H. Mosallaei, Light manipulation with flat and conformal inhomogeneous dispersive impedance sheets: An efficient FDTD modeling,
Applied Optics, vol. 55, no. 11, 2016. https://www.ncbi.nlm.nih.gov/pubmed/27139861
Amirhasan Nourbakhsh, Ahmad Zubair, Redwan N Sajjad, Amir Tavakkoli KG, Wei Chen, Shiang Fang, Xi Ling, Jing Kong, Mildred S Dresselhaus, Efthimios Kaxiras, Karl K Berggren, Dimitri Antoniadis, Tomas Palacios, MoS2 Field-Effect Transistor with Sub-10-nm Channel Length,
Nano Lett., 2016, 16(12), pp 7798–7806. https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b03999
Rodrick Kuate Defo, Shiang Fang, Sharmila N Shirodkar, Georgios A Tritsaris, Athanasios Dimoulas, Efthimios Kaxiras, Strain dependence of band gaps and exciton energies in pure and mixed transition-metal dichalcogenides, Phys. Rev. B 94, 155310 (2016). https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.155310
Y. Cao, J.Y. Luo, V. Fatemi, S. Fang, J.D. Sanchez-Yamagishi, K. Watanabe, T. Taniguchi, E. Kaxiras, P. Jarillo-Herrero, Superlattice-induced insulating states and valley-protected orbits in twisted bilayer graphene,
Phys. Rev. Lett. 117, 116804 (2016). https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.117.116804
Dennis Huang, Tatiana A Webb, Shiang Fang, Can-Li Song, Cui-Zu Chang, Jagadeesh S Moodera, Efthimios Kaxiras, Jennifer E Hoffman,Bounds on nanoscale nematicity in single-layer FeSe/SrTiO 3,
Phys. Rev. B 93, 125129 (2016). https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.125129
M. Mattheakis, C. A. Valagiannopoulos, E. Kaxiras, Epsilon-near-zero behavior from plasmonic Dirac point: Theory and realization using two-dimensional materials,
Phys. Rev. B94, 201404(R) (2016).
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.201404
