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RISS 인기검색어
- 검색키워드
- 저자 : Mikhaleva, N. (검색결과 3 건)
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Kuklin, A.,Kuzubov, A.,Kovaleva, E.,Mikhaleva, N.,Tomilin, F.,Lee, H.,Avramov, P. Royal Society of Chemistry 2017 Nanoscale Vol.9 No.2
<P>Half-metallic ferromagnetic materials with planar forms are promising for spintronics applications. A wide range of 2D lattices like graphene, h-BN, transition metal dichalcogenides, etc. are non-magnetic or weakly magnetic. Using first principles calculations, the existence of graphene-like hexagonal chromium nitride (h-CrN) with an almost flat atomically thin structure is predicted. We find that freestanding h-CrN has a 100% spin-polarized half-metallic nature with possible ferromagnetic ordering and a high rate of optical transparency. As a possible method for stabilization and synthesis, deposition of h-CrN on 2D MoSe2 or on MoS2 is proposed. The formation of composites retains the half-metallic properties and leads to the reduction of spin-down band gaps to 1.43 and 1.71 eV for energetically favorable h-CrN/MoSe2 and h-CrN/MoS2 configurations, respectively. Calculation of the dielectric functions of h-CrN, h-CrN/MoSe2 and h-CrN/MoS2 exhibit the high transparency of all three low-dimensional nanomaterials. The honeycomb CrN may be considered as a promising fundamental Half-2D material for a variety of potential applications of critical importance.</P>
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Kovaleva, E.A.,Melchakova, Iuliia,Mikhaleva, N.S.,Tomilin, F.N.,Ovchinnikov, S.G.,Baek, Woohyeon,Pomogaev, V.A.,Avramov, P.,Kuzubov, A.A. Elsevier 2019 The Journal of physics and chemistry of solids Vol.134 No.-
<P><B>Abstract</B></P> <P>Electronic structure and magnetic properties of the family of first-row transition metal dihalides (TM<I>Hal</I> <SUB>2</SUB>, TM = V, Cr, Mn, Fe, Co, Ni; H = Br, I) monolayers were studied by means of density functional theory. Strong electron correlations were taken into account by implementing Hubbard U correction in a simplified scheme proposed by Dudarev et al. (U<SUB>eff</SUB>). U<SUB>eff</SUB> correction essentially affects electronic structure of TM<I>Hal</I> <SUB>2</SUB> widening the band gap and witnessing their highly spin-polarized nature. Two different ligand orientations namely, H and T configurations of monolayers were considered. Unlike others, Fe<I>Hal</I> <SUB>2</SUB> monolayers tend to form H structure when U<SUB>eff</SUB> correction is included.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Atomic and electronic structures of TM<I>Hal</I> <SUB>2</SUB> monolayers were studied by DFT + U method. </LI> <LI> H and T configurations of monolayers were considered. </LI> <LI> Effective Hubbard U correction strongly affects properties of TM<I>Hal</I> <SUB>2</SUB> monolayers. </LI> </UL> </P>
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Ohtomo, M.,Yamauchi, Y.,Sun, X.,Kuzubov, A.,Mikhaleva, N.,Avramov, P.,Entani, S.,Matsumoto, Y.,Naramoto, H.,Sakai, S. Royal Society of Chemistry 2017 Nanoscale Vol.9 No.6
<P>We report the structural analysis and spin-dependent band structure of hydrogenated boron nitride adsorbed on Ni(111). The atomic displacement studied by using the normal incidence X-ray standing wave (NIXSW) technique supports the H-B(fcc):N(top) model, in which hydrogen atoms are site-selectively chemisorbed on boron atoms and N atoms remain on top of Ni atoms. The distance between the Ni plane and nitrogen plane did not change after hydrogenation, which implies that the interaction between Ni and N is 3d-pi orbital mixing (donation and back-donation) even after hydrogenation of boron. The remaining pi* peaks in near-edge X-ray absorption fine structure (NEXAFS) spectra are a manifestation of the rehybridization of sp(2) into sp(3) states, which is consistent with the N-B-N bonding angle derived from NIXSW measurement. The SPMDS measurement revealed the spin asymmetry appearing on hydrogenated h-BN, which was originated from a p related orbital with back donation from the Ni 3d state. Even though the atomic displacement is reproduced by the density functional theory (DFT) calculation with the H-B(fcc):N(top) model, the experimental spin-dependent band structure was not reproduced by DFT possibly due to the self-interaction error (SIE). These results reinforce the site-selective hydrogenation of boron and pave the way for efficient design of BN nanomaterials for hydrogen storage.</P>
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