Session Index

Session D20: Focus Session: Computational Design of New Materials -- Structure/Property Relationships

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Abstracts
Sponsoring Units: DMP DCOMP
Chair: Dane Morgan, University of Wisconsin
Room: C120-122


Monday, March 15, 2010
2:30PM - 3:06PM

 D20.00001: Ab initio construction of structure-property relationships in crystals
Invited Speaker: Axel van de Walle

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Monday, March 15, 2010
3:06PM - 3:18PM

 D20.00002: Defect-Induced Magnetism in BaZnF4
Qinfang Zhang , Seiji Yunoki

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Monday, March 15, 2010
3:18PM - 3:30PM

 D20.00003: ABSTRACT WITHDRAWN


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Monday, March 15, 2010
3:30PM - 3:42PM

 D20.00004: ABSTRACT WITHDRAWN


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Monday, March 15, 2010
3:42PM - 3:54PM

 D20.00005: Design of half-metallic antiferromagnets: transition metal chalcogenides and pnictides
Hisazumi Akai , Masako Ogura , Nguyen Hoang Long

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Monday, March 15, 2010
3:54PM - 4:06PM

 D20.00006: Transition metal based borohydrides for hydrogen storage
Chakram Jayanthi , Jianjun Liu , Suhuai Wei , Yufeng Zhao

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Monday, March 15, 2010
4:06PM - 4:18PM

 D20.00007: A new family of chiral boron fullerenes and related planar boron sheet
Rajendra Zope , Tunna Baruah

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Monday, March 15, 2010
4:18PM - 4:30PM

 D20.00008: A study of doped semiconducting nanowires using linear-scaling density-functional theory
Fabiano Corsetti , Arash A. Mostofi

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Monday, March 15, 2010
4:30PM - 4:42PM

 D20.00009: The Atomic and Electronic Structures of GaN:ZnO Alloys
Shuzhi Wang , Lin-Wang Wang

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Monday, March 15, 2010
4:42PM - 4:54PM

 D20.00010: Small to medium atomic size mismatch leads to phase-separation yet very large mismatch can lead to spontaneous ordering.
Mayeul d'Avezac , Xiuwen Zhang , Giancarlo Trimarchi , Alex Zunger

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Monday, March 15, 2010
4:54PM - 5:06PM

 D20.00011: Electronic Structure of Arenene-Transition Metal-Graphene Complexes
S.C. Badescu , V.M. Bermudez , D.E. Barlow , T.L. Reinecke

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Monday, March 15, 2010
5:06PM - 5:18PM

 D20.00012: Inter-surface interactions in a 3-dimensional topological insulator : Bi$_2$Se$_3$ thin film
Hosub Jin , Jung-Hwan Song , Arthur Freeman

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Monday, March 15, 2010
5:18PM - 5:30PM

 D20.00013: Prediction of a new crystalline lithium phosphorus oxynitride -- Li$_2$PO$_2$N
N. A. W. Holzwarth , Yaojun A. Du

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Monday, March 15, 2010
5:30PM - 5:42PM

 D20.00014: Highly Efficient (Cs$_{8}$V) Superatom based Spin-polarizer
Shashi Karna , Haiying He , Ravindra Pandey , Jose Reveles , Shiv Khanna

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