S-1: International Workshop of Computational Nano-Materials Design on Green Energy

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International Workshop of Computational Nano-Materials Design on Green Energy

June 1 - June 3, 2014,
Sigma-Hall, Graduate School of Engineering Science, Toyonaka Campus, Osaka University, Japan


■WORKSHOP AGENDA
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Sunday, 1 June 2014
0800-0915Registration for Workshop at the registration desk
Opening session
0915-0930Hiroshi Katayama-Yoshida
Opening Address
Session IChair: Kazunori Sato
0930-1015P-1Hisazumi Akai (Univ. of Tokyo, Japan)
First-principles calculation towards new permanent magnets
1015-1100P-2Kazuhiro Hono (NIMS, Japan)
Toward the development of Dy-free high coercivity Nd-Fe-B permanent magnets
1100-1130I-1Hubert Ebert (LMU Munich, Germany)
Kubo formalism applied in spintronics - symmetry of response tensors, vertex corrections, finite temperatures
1130-1200I-2Sebastian Wimmer (LMU Munich, Germany)
Kubo formalism applied in spintronics - transport and spin-orbit torque in layered systems
1200-1300Lunch & Poster Review
Session IIChair: Ji Hoon Shim
1300-1345P-3Ronny Thomale (JMU Wuerzburg, Germany)
New perspectives on high-TC superconductivity
1345-1415I-3Minoru Nohara (Okayama Univ., Japan)
Material design of iron-based superconductors using arsenic chemistry
1415-1445I-4Ryotaro Arita (RIKEN, Japan)
Development of density functional theory for plasmon-assisted superconductivity
1445-1515I-5Shiro Sakai (RIKEN, Japan)
Exploring the dark side of high-Tc cuprates: s-wave symmetry of the pseudogap
1515-1545Coffee Break & Poster Review
Session IIIChair: Ronny Thomale
1545-1630P-4Ji Hoon Shim (POSTECH, Korea)
Correlated Electronic Structures and Phase Diagram of Polycyclic Aromatic Hydrocarbon (PAH)-based Superconductors
1630-1700I-6Yoshihiko Takano (NIMS, Japan)
Superconducting properties of new BiS2-based Superconductors
1700-1730I-7Kazuhiko Kuroki (Osaka Univ., Japan)
What existing high Tc materials tells us to optimize spin fluctuation mediated pairing
1730-1800I-8Hiroshi Katayama-Yoshida (Osaka Univ., Japan)
Computational Materials Design of Negative Effective Ueff System in Hole-doped Delafossite CuAlO2 and Chalcopyrite CuFeS2 and Possible Ultra High-TC Superconductors

Monday, 2 June 2014
Session IVChair: Tetsuya Fukushima
0900-0930I-9Dinh Van An (Osaka Univ., Japan)
Hybrid functional study on the origin of ferromagnetism in GaMnAs
0930-1000I-10Shinji Kuroda (Tsukuba Univ., Japan)
Quaternary magnetic semiconductors containing two kinds of transition metal elements
1000-1030 Coffee Break & Poster Review
Session VChair: Hiroshi Katayama-Yoshida
1030-1100I-11Lars Bergqvist (KTH, Sweden)
Atomistic spin dynamics of low-dimensional magnets and designing of spin-Seebeck diode
1100-1130I-12Manuel Pereiro (Uppsala Univ., Sweden)
Topological excitations in a Kagome magnet
1130-1200I-13Nicolae Atodiresei (FZJ, Germany)
Engineering the Interface Magnetism of Hybrid Organic-Metal Materials
1200-1300Lunch & Poster Review
Session VIChair: ***
1300-1345P-5Notker Roesch (TUM Munich, Germany)
Complex materials and reactions under pressure
1345-1415I-14Hiroshi Nakanishi (Osaka Univ., Japan)
Atom scale dynamics in fuel cell and computational materials design (CMD)
1415-1445I-15Michail Stamatakis (UCL, United Kingdom)
Structure Sensitive or Not?
The Effect of Catalytic Surface Morphology on H2 Production via the Water-Gas Shift Reaction
1445-1515I-16Mary Clare Sison Escano (Univ. of Fukui, Japan)
Magnetism and catalysis: spin-polarization effects on the reactivity of bimetallic and metal alloy systems
1515-1545 Coffee Break & Poster Review
Session VIIChair: ***
1545-1615I-17Tatsuki Oda (Kanazawa Univ., Japan)
Toward a design of interface magnetic anisotropy and its electric field induced variation
1615-1645I-18Takayuki Nozaki (AIST, Japan)
Voltage control of magnetic anisotropy in an ultrathin ferromagnetic metal layer
1645-1715I-19Masahito Tsujikawa (Tohoku Univ., Japan)
Electric-field control of the perpendicular magnetic anisotropy at ferromagnet/oxide interfaces: A first-principles study
1715-1745I-20Yoshio Miura (KIT, Japan)
A first-principles study on electronic structures and transport properties of magnetic tunnel junctions with D022-type Mn-based tetragonal Heusler alloys
1900-2100 Banquet

Tuesday, 3 June 2014
Session VIIIChair: ***
0900-0930I-21Tomoya Ono (Osaka Univ., Japan)
First-principles calculation on transport properties of carbon nanotubes and fullerenes
0930-1000I-22Yusuke Wakabayashi (Osaka Univ., Japan)
Surface Structure Relaxation of Organic Semiconductors
1000-1030I-23Susumu Yanagisawa (Univ. of the Ryukyus, Japan)
Theoretical investigation of the impact of the intermolecular interaction on the electronic structures in organic semiconductors
1030-1100 Coffee Break & Poster Review
Session IXChair: ***
1100-1130I-24Hirokazu Tada (Osaka Univ., Japan)
Thermoelectric power of single molecular junctions with gold and nickel electrodes
1130-1200I-25Hiroyuki Yoshida (Kyoto Univ., Japan)
Low-energy Inverse photoemission spectroscopy: A new tool to examine the unoccupied states of organic materials
1200-1300 Lunch & Poster Review
Session XChair: ***
1300-1330I-26Tamio Oguchi (Osaka Univ., Japan)
Genuine One-Dimensional Rashba States
1330-1400I-27Toru Hirahara (Univ. of Tokyo, Japan)
Spin-split band structure and spin-polarized transport in surface states of ultrathin Bi films
1400-1430I-28Gustav Bihlmayer (FZJ, Germany)
Spin-polarization of topologically protected edge-states: DFT calculations and photoemission
1430-1500 Coffee Break & Poster Review
Session XIChair: ***
1500-1530I-29Konstantin Rushchanskii (FZJ, Germany)
Ab initio characterization of magnetoelectric effect in GaFeO3
1530-1600I-30Kunihiko Yamauchi(Osaka Univ., Japan)
Theoretical prediction of giant Rashba effect in bulk transition-metal oxides
1600-1630I-31Tsuyoshi Kimura (Osaka Univ., Japan)
Magnetoelectric couplings in spin-driven ferroelectrics
1630-1645Hisazumi Akai
Closing Remarks