APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session U43: Computational design and discovery of novel materials V: Electronic structure
Focus
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Sponsoring Units: DCOMP DMP
Chair: Vincent Crespi, Pennsylvania State University
Room: 702
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U43.00001: Towards ideal topological materials: Comprehensive database searches using symmetry indicators
Invited Speaker:
Xiangang Wan
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U43.00002: First principle study of structural, electronic and magnetic properties of layer-structured MnSb
Bipin Lamichhane, Dinesh Thapa, Chandani Nandadasa, Junseong Song, Sung Wng Kim, Seong-Gon Kim
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U43.00003: Near-Fermi-level electronic states in hexagonal ABC compounds from first principles
Konrad Genser, Karin M Rabe
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U43.00004: A symmetry-based approach to reciprocal space path selection in band structure calculations
Jason Munro, Katherine Latimer, Shyam Dwaraknath, Kristin Persson
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U43.00005: Electronic structure of bulk SmSbTe
Brandon Miller, Jin Hu, Salvador Barraza-Lopez
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U43.00006: Atomic-Level Insight into Oxygen Adsorption on (hkl) Platinum Surfaces and Implications for the Reactivity in the Oxygen Reduction Reaction
Shiyi Wang, Enbo Zhu, Yu Huang, Hendrik Heinz
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U43.00007: Novel fundamental bounds in photovoltaic materials
Ella Banyas, Liang Tan
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U43.00008: Catalytic properties of one-dimensional electrides: A first-principles study
Jinseon Park, Mina Yoon
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U43.00009: Predicting 2D Materials with Machine Learning
Gabriel Schleder, Carlos Mera, Adalberto Fazzio
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U43.00010: Predicting band alignments and structural interdependence in 2D hybrid organic inorganic halide lead perovskites from First-Principles Calculations
Sampreeti Bhattacharya, Yosuke Kanai
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U43.00011: A tunable and unidirectional one-dimensional electronic system Nb2n+1SinTe4n+2
Zhen Zhu, Hao Zheng, Jinfeng Jia
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U43.00012: An ab-initio study of structural, electronic, and bonding properties of layer-structured ZnSb
Dinesh Thapa, Bipin Lamichhane, Chandani Nandadasa, Junseong Song, Sung Wng Kim, Seong-Gon Kim
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U43.00013: Unraveling the thermodynamic stability, catalytic activity and electronic structure of bimetallic clusters at realistic conditions
Shikha Saini, Saswata Bhattacharya
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