Monday, March 14, 2022
3:00PM - 3:12PM
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D12.00001: Structure and Properties of Ab-initio Predicted BxAl1−xN Alloys
Cody L Milne, Tathagata Biswas, Arunima K Singh
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Monday, March 14, 2022
3:12PM - 3:24PM
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D12.00002: Electronic Structure of InAs and InSb Surfaces: Density Functional Theory (DFT) and Angle-Resolved Photoemission Spectroscopy (ARPES)
Shuyang Yang, Niels B Schröter, Vladimir N Strocov, Sergej Schuwalow, Mohana Rajpalke, Keita Ohtani, Peter Krogstrup, Georg W Winkler, Jan Gukelberger, Dominik Gresch, Gabriel Aeppli, Roman M Lutchyn, Noa Marom
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Monday, March 14, 2022
3:24PM - 3:36PM
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D12.00003: Ab-initio Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)
Yuriy Malozovsky, Blaise A Ayirizia, Uttam Bhandari, Lashounda Franklin, Diola Bagayoko
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Monday, March 14, 2022
3:36PM - 3:48PM
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D12.00004: Property Exploration and Structure Prediction of Eu-including Defect-Resistant I2-Eu-IV-X4 (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se) Chalcogenide Semiconductors
Tianlin Wang, Yi Yao, Garrett Wessler, Volker Blum, David B Mitzi
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Monday, March 14, 2022
3:48PM - 4:00PM
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D12.00005: Multi-code Benchmark on Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
John Vinson, Fanchen Meng, Senser Selcuk, Mark S Hybertsen, Benedikt Maurer, Christian W Vorwerk, Claudia Draxl, Xiaohui Qu, Deyu Lu
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Monday, March 14, 2022
4:00PM - 4:12PM
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D12.00006: Excitonic States in an Ellipsoidal Quantum Dot with Kane's Dispersion Law
Karen Dvoyan, Abdennaceur Karoui, Branislav Vlahovic
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Monday, March 14, 2022
4:12PM - 4:24PM
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D12.00007: The Importance of Avoided Crossings in Understanding Band Convergence in Half-Heusler Thermoelectric Semiconductors
Madison Brod, G. Jeffrey Snyder, Shashwat Anand
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Monday, March 14, 2022
4:24PM - 4:36PM
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D12.00008: Ab-initio computations of electronic, transport, and structural properties of zinc-blende beryllium sulfide (zb-BeS)
Yuriy Malozovsky, Blaise A Ayirizia, Janee Brumfield, Diola Bagayoko
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Monday, March 14, 2022
4:36PM - 4:48PM
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D12.00009: Electronic structure and local vibrational modes of Ni doped CdS: Crystal field splitting, Jahn-Teller instability, and on-site Coulomb correlation effects
Greis J. Cruz, Zhao Tang, Peihong Zhang
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Monday, March 14, 2022
4:48PM - 5:00PM
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D12.00010: Nonlinear Properties of Monolayer Transition Metal Dichalcogenide Systems
Nicholas A Pike, Ruth Pachter
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Monday, March 14, 2022
5:00PM - 5:12PM
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D12.00011: Thickness dependence of the electronic and magnetic structure of a correlated van der Waals magnet, CrPS4.
Alexandria R Alcantara, Christopher A Lane, Jason T Haraldsen, Roxanne M Tutchton
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Monday, March 14, 2022
5:12PM - 5:24PM
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D12.00012: Chain Model of Charge Transfer and Application to Contact Electrification
Javier E Hasbun, L. C. Lew Yan Voon, Morten Willatzen
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Monday, March 14, 2022
5:24PM - 5:36PM
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D12.00013: Theoretical study on symmetries and properties of three-dimensional valleytronic systems
Manabu Takeichi, Shuichi Murakami
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Monday, March 14, 2022
5:36PM - 5:48PM
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D12.00014: Anderson localization of electron states in Al-Pd-Re quasicrystal
Sudipta Roy Barman, Shuvam Sarkar, Marian Krajci, Pampa Sadhukhan, Vipin K Singh, Andrei Gloskovskii, Prabhat Mandal, Vincent Fournee, Marie-Cecile de Weerd, Julian Ledieu, Ian R Fisher
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Monday, March 14, 2022
5:48PM - 6:00PM
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D12.00015: Density functional theory investigation of highly conductive Ti sub-oxides for nanoelectromechanical systems (NEMS) switches
Mehmet G Sensoy
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