8,336 research outputs found

    Novel phase diagram for antiferromagnetism and superconductivity in pressure-induced heavy-fermion superconductor Ce2_2RhIn8_8 probed by In-NQR

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    We present a novel phase diagram for the antiferromagnetism and superconductivity in Ce2_2RhIn8_8 probed by In-NQR studies under pressure (PP). The quasi-2D character of antiferromagnetic spin fluctuations in the paramagnetic state at PP = 0 evolves into a 3D character because of the suppression of antiferromagnetic order for P>PQCPP > P_{\rm QCP}\sim 1.36 GPa (QCP: antiferromagnetic quantum critical point). Nuclear-spin-lattice-relaxation rate 1/T11/T_1 measurements revealed that the superconducting order occurs in the PP range 1.36 -- 1.84 GPa, with maximum TcT_c\sim 0.9 K around PQCPP_{\rm QCP}\sim 1.36 GPa.Comment: 5 pages, 5 figures, submitted to PR

    Efficient calculation of electronic structure using O(N) density functional theory

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    We propose an efficient way to calculate the electronic structure of large systems by combining a large-scale first-principles density functional theory code, Conquest, and an efficient interior eigenproblem solver, the Sakurai-Sugiura method. The electronic Hamiltonian and charge density of large systems are obtained by \conquest and the eigenstates of the Hamiltonians are then obtained by the Sakurai-Sugiura method. Applications to a hydrated DNA system, and adsorbed P2 molecules and Ge hut clusters on large Si substrates demonstrate the applicability of this combination on systems with 10,000+ atoms with high accuracy and efficiency.Comment: Submitted to J. Chem. Theor. Compu
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