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論文

Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111)

大伴 真名歩; 山内 泰*; Kuzubov, A. A.*; Eliseeva, N. S.*; Avramov, P.*; 圓谷 志郎; 松本 吉弘; 楢本 洋*; 境 誠司

Applied Physics Letters, 104(5), p.051604_1 - 051604_4, 2014/02

 被引用回数:11 パーセンタイル:50.47(Physics, Applied)

六方晶窒化ホウ素(h-BN)はグラフェン・スピントロニクスのトンネルバリア材料として有望視されている。本研究ではスピン偏極準安定ヘリウム脱励起分光法(SPMDS)を用いて、Ni(111)上の単層h-BNのスピン分解バンド構造を調べた。SPMDSの最表面敏感性により、Ni 3$$d$$ピークの重複を受けずに部分的に占有されたギャップ内順位を検出できた。さらにこのギャップ内順位は大きなスピン偏極を持ち、Niの多数スピン側に偏極していることが示された。この正のスピン偏極は、h-BN/Ni(111)界面における$$pi$$-$$d$$軌道混成によるものであると帰属できた。

論文

Contact-induced spin polarization in graphene/$$h$$-BN/Ni nanocomposites

Avramov, P.; Kuzubov, A. A.*; 境 誠司; 大伴 真名歩; 圓谷 志郎; 松本 吉弘; 楢本 洋*; Eliseeva, N. S.*

Journal of Applied Physics, 112(11), p.114303_1 - 114303_10, 2012/12

 被引用回数:16 パーセンタイル:57.94(Physics, Applied)

Atomic and electronic structure of graphene/Ni(111), $$h$$-BN/Ni(111) and graphene/$$h$$-BN/Ni(111) nanocomposites with different numbers of graphene and $$h$$-BN layers and in different mutual arrangements of graphene/Ni and $$h$$-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. For the sake of comparison, corresponding graphene, $$h$$-BN and graphene/$$h$$-BN structures without the Ni plate were calculated using the same technique. It was suggested that C-$$top$$:C-$$fcc$$ and N-$$top$$:B-$$fcc$$ configurations are energetically favorable for the graphene/Ni and $$h$$-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and $$h$$-BN caused by direct exchange interactions of the electronic states located on different fragments.

論文

High-capacity electrode material BC$$_{3}$$ for lithium batteries proposed by ${it ab initio}$ simulations

Kuzubov, A. A.*; Fedorov, A. S.*; Eliseeva, N. S.*; Tomilin, F. N.*; Avramov, P.; Fedorov, D. G.*

Physical Review B, 85(19), p.195415_1 - 195415_4, 2012/05

 被引用回数:29 パーセンタイル:77.77(Materials Science, Multidisciplinary)

The absorption energy and diffusion rates of lithium atoms inside graphitelike boron carbide (BC$$_{3}$$) crystal are investigated by the ${it ab initio}$ pseudopotential density-functional method using generalized gradient approximation. It is shown that lithium may effectively intercalate this structure with the maximum lithium concentration corresponding to Li$$_{2}$$BC$$_{3}$$ stoichiometry, which is threefold in comparison to lithium in graphite. The potential barrier values for lithium diffusion both at low and maximum concentration are about 0.19 eV, so lithium atoms inside the BC$$_{3}$$ structure can move easily. These findings suggest that boron carbide looks like a good candidate as an anode material in lithium ion batteries.

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