2021 MRS Spring Meeting

Symposium CT07—Excited-State Properties of Materials—Theory and Computation

2021-04-20   Show All Abstracts

Symposium Organizers

Ting Cao, University of Washington
Vladimir Falko, The University of Manchester
Diana Qiu, Yale University
Wang Yao, The University of Hong Kong
CT07.01: Excited-State I
Session Chairs
Ting Cao
Diana Qiu
Tuesday AM, April 20, 2021

8:00 AM - *CT07.01.01
Opto-Mechanics Driven Fast Martensitic Transition in Two-Dimensional Materials

Ju Li1

Massachusetts Institute of Technology1

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8:25 AM - CT07.01.02
Ab Initio Signatures of Phonon-Mediated Hydrodynamic Transport in Semimetals

Yaxian Wang1,George Varnavides1,2,Prineha Narang1

Harvard University1,Massachusetts Institute of Technology2

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8:40 AM - *CT07.01.03
Excitons and Quantum Light-Matter Interactions in Layered van der Waals Structures

Kristian Thygesen1

Technical University of Denmark1

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9:05 AM - *CT07.01.04
Frist-Principles Theory of Nonlinear Responses in Two-Dimensional Materials and Topological Materials

Xiaofeng Qian1

Texas A&M University1

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9:30 AM - CT07.01.05
Crystal Phases of Charged Interlayer Excitons in van der Waals Heterostructures

Igor Bondarev1,Oleg Berman2,Roman Kezerashvili2,Yurii Lozovik3

North Carolina Central University1,New York City College of Technology2,Institute of Spectroscopy, RAS3

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9:45 AM - CT07.01.06
Charting the Rich Phenomenology of Novel Two-Dimensional Materials

Nicola Marzari1

École Polytechnique Fédérale de Lausanne1

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CT07.02: Excited-State II
Session Chairs
Ting Cao
Diana Qiu
Tuesday AM, April 20, 2021

11:45 AM - *CT07.02.01
Computational Spectroscopy from First Principles

Giulia Galli1

University of Chicago1

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12:10 PM - CT07.02.02
Interpretations of Ground-State Symmetry Breaking and Strong Correlation in Time-Dependent Density Functional Theory

John Perdew1,Adrienn Ruzsinszky1,Jianwei Sun2,Niraj Nepal1,Aaron Kaplan1

Temple University1,Tulane University2

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12:25 PM - *CT07.02.03
Electronic Excitations—Describing Couplings in Space and Time

Lucia Reining1,2

Centre National de la Recherche Scientifique1,Institut Polytechnique de Paris2

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12:50 PM - *CT07.02.04
Transport in Gapped Bilayer Graphene Nanostructures

Angelika Knothe1,Vladimir Falko1

National Graphene Institute, The University of Manchester1

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1:15 PM - *CT07.02.05
Ionic Gate Spectroscopy of 2D Semiconductors

Alberto Morpurgo1

University of Geneva1

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CT07.03: Excited-State III
Session Chairs
Ting Cao
Diana Qiu
Tuesday PM, April 20, 2021

2:15 PM - *CT07.03.01
Ab Initio Many-Electron Green’s Function Approach to Excited States in Materials—Correlated Multiparticle Excitations and Time-Dependent Phenomena

Steven Louie1,2

University of California, Berkeley1,Lawrence Berkeley National Laboratory2

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2:40 PM - CT07.03.02
Exciton Dynamics in Pentacene Crystal from GW-BSE

Galit Cohen1,Dana Novichkova1,Diana Qiu2,Sivan Refaely-Abramson1

Weizmann Institute of Science1,Yale University2

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2:55 PM - *CT07.03.03
Theoretical Spectroscopy from the UV to the Hard X-Ray Region—Example of Ga2O3

Claudia Draxl1,Christian Vorwerk1,Dmitri Nabok1,Francesco Sottile2

Humboldt-Universität zu Berlin1,LSI, Ecole Polytechnique, CNRS, CEA, Institut Polytechnique de Paris2

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3:20 PM - CT07.03.04
Late News: Quasiparticle Excitations and Band Structures in Organized Donor-Acceptor Copolymers

Guorong Weng1,Vojtech Vlcek1

University of California, Santa Barbara1

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3:35 PM - *CT07.03.05
Progress in First-Principles Calculations of Electron-Phonon Couplings

Feliciano Giustino1

The University of Texas at Austin1

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CT07.04: Excited-State IV
Session Chairs
Ting Cao
Diana Qiu
Tuesday PM, April 20, 2021

5:15 PM - *CT07.04.01
Understanding the Nature and Fate of Excitons in Complex Light-Absorbing Materials from First Principles

Jeffrey Neaton1,2,3

University of California, Berkeley1,Lawrence Berkeley National Laboratory2,Kavli Energy NanoScience Institute3

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5:40 PM - CT07.04.02
Tunable Edge States of Nanoribbons by Density Functional Theory and GW Approximations

Adrienn Ruzsinszky1,Hong Tang1,Bimal Neupane1,Niraj Nepal1

Temple University1

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5:55 PM - *CT07.04.03
Moiré Twistronics in Transition-Metal Dichalcogenide Heterostructures

David Ruiz-Tijerina1

Universidad Nacional Autónoma de México1

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6:20 PM - CT07.04.04
Determining the Linear Optical Properties of Transition Metal Doped Zinc Selenide from a First-Principles Approach

Nicholas Pike1,2,Ruth Pachter1

Air Force Research Laboratory1,UES, Inc.2

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6:35 PM - CT07.04.05
Computational Analysis of Critical Points in Temperature Dependent and Time Resolved Ellipsometry Spectra of Ge Using Digital Filtering

Carola Emminger1,Stefan Zollner1,Nuwanjula Samarasingha1,Farzin Abadizaman1,Jose Menendez2,Shirly Espinoza3,Steffen Richter4,Mateusz Rebarz3,Oliver Herrfurth5,Martin Zahradnik3,Rudiger Schmidt-Grund6,Jakob Andreasson3

New Mexico State University1,Arizona State University2,ELI Beamlines3,Linköping University4,Universität Leipzig5,TU Ilmenau6

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6:50 PM - CT07.04.06
Tight-Binding DFT Investigation of Structural, Vibrational and Transport Properties of Graphene-Single-Walled Carbon Nanotube Hybrid Junctions

Juhi Srivastava1,Anshu Gaur1

Indian Institute of Technology Kanpur1

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CT07.05: Excited-State V
Session Chairs
Ting Cao
Diana Qiu
Tuesday PM, April 20, 2021

9:00 PM - *CT07.05.01
Exploiting Quantum Plasmonics for Enhanced Functionalities of Low-Dimensional Heterostructures

Zhenyu Zhang1

University of Science and Technology of China1

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9:25 PM - *CT07.05.02
Landau Levels and Energy Level Alignment for 2D Valleytronics and Spintronics

Su Ying Quek1

National University of Singapore1

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9:50 PM - CT07.05.03
Substrate Screening Effect on Quasiparticle Energies and Optical Properties of Two-Dimensional Interfaces with Lattice Mismatch

Chunhao Guo1,Junqing Xu1,Dario Rocca2,Yuan Ping1

University of California, Santa Cruz1,University of Lorraine2

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10:05 PM - CT07.05.04
Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride

Tyler Smart1,2,Kejun Li1,Junqing Xu1,Yuan Ping1

University of California, Santa Cruz1,Lawrence Livermore National Laboratory2

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10:20 PM - CT07.05.05
Single Crystal Growth and Transport Properties Studies of Non-Symmorphic Material CuBi2O4

Tekiyah Robinson1,Kory Wells1,Jonathan Valenzuela1,Doyle Temple1,Leroy Salary1,Sunil Karna1

Norfolk State University1

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10:25 PM - CT07.05.06
The Electronic States of MoS2-ITO—Experiment and Theory

Manuel Ramos1,Oscar Alberto López Galán1,John Nogan2,Torben Boll3,4,Martin Heilmaier3

Universidad Autónoma de Ciudad Juárez1,Sandia National Laboratories2,Karlsruhe Institute of Technology–Institute for Applied Materials3,Karlsruhe Institute of Technology4

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