Electronic structures of antiperovskite superconductors: MgXNi3_3 (X=B,C,N)

We have investigated electronic structures of a newly discovered antiperovskite superconductor MgCNi$_3$ and related compounds MgBNi$_3$ and MgNNi$_3$. In MgCNi$_3$, a peak of very narrow and high density of states is located just below $\rm E_F$, which corresponds to the $\pi^*$ antibonding state of Ni-3d and C-$2p$ but with the predominant Ni-3d character. The prominent nesting feature is observed in the $\Gamma$-centered electron Fermi surface of an octahedron-cage-like shape that originates from the 19th band. The estimated superconducting parameters based on the simple rigid-ion approximation are in reasonable agreement with experiment, suggesting that the superconductivity in MgCNi$_3$ is described well by the conventional phonon mechanism.Comment: 5 pages, 5 figure

Electronic Structures of Antiperovskite Superconductor MgCNi3_3 and Related Compounds

Electronic structure of a newly discovered antiperovskite superconductor MgCNi$_3$ is investigated by using the LMTO band method. The main contribution to the density of states (DOS) at the Fermi energy $E_{\rm F}$ comes from Ni 3$d$ states which are hybridized with C 2$p$ states. The DOS at $E_{\rm F}$ is varied substantially by the hole or electron doping due to the very high and narrow DOS peak located just below $E_{\rm F}$. We have also explored electronic structures of C-site and Mg-site doped MgCNi$_3$ systems, and described the superconductivity in terms of the conventional phonon mechanism.Comment: 3 pages, presented at ORBITAL2001 September 11-14, 2001 (Sendai, JAPAN

Electronic structure of metallic antiperovskite compound GaCMn3_3

We have investigated electronic structures of antiperovskite GaCMn$_3$ and related Mn compounds SnCMn$_3$, ZnCMn$_3$, and ZnNMn$_3$. In the paramagnetic state of GaCMn$_3$, the Fermi surface nesting feature along the $\Gamma{\rm R}$ direction is observed, which induces the antiferromagnetic (AFM) spin ordering with the nesting vector {\bf Q} $\sim \Gamma{\rm R}$. Calculated susceptibilities confirm the nesting scenario for GaCMn$_3$ and also explain various magnetic structures of other antiperovskite compounds. Through the band folding effect, the AFM phase of GaCMn$_3$ is stabilized. Nearly equal densities of states at the Fermi level in the ferromagnetic and AFM phases of GaCMn$_3$ indicate that two phases are competing in the ground state.Comment: 4 pages, 5 figure

Spin-Orbit Qubits of Rare-Earth-Metal Ions in Axially Symmetric Crystal Fields

Contrary to the well known spin qubits, rare-earth qubits are characterized by a strong influence of crystal field due to large spin-orbit coupling. At low temperature and in the presence of resonance microwaves, it is the magnetic moment of the crystal-field ground-state which nutates (for several $\mu$s) and the Rabi frequency $\Omega_R$ is anisotropic. Here, we present a study of the variations of $\Omega_R(\vec{H}_{0})$ with the magnitude and direction of the static magnetic field $\vec{H_{0}}$ for the odd $^{167}$Er isotope in a single crystal CaWO$_4$:Er$^{3+}$. The hyperfine interactions split the $\Omega_R(\vec{H}_{0})$ curve into eight different curves which are fitted numerically and described analytically. These "spin-orbit qubits" should allow detailed studies of decoherence mechanisms which become relevant at high temperature and open new ways for qubit addressing using properly oriented magnetic fields

Decoherence window and electron-nuclear cross-relaxation in the molecular magnet V 15

Rabi oscillations in the V_15 Single Molecule Magnet (SMM) embedded in the surfactant DODA have been studied at different microwave powers. An intense damping peak is observed when the Rabi frequency Omega_R falls in the vicinity of the Larmor frequency of protons w_N, while the damping time t_R of oscillations reaches values 10 times shorter than the phase coherence time t_2 measured at the same temperature. The experiments are interpreted by the N-spin model showing that t_R is directly associated with the decoherence via electronic/nuclear spin cross-relaxation in the rotating reference frame. It is shown that this decoherence is accompanied with energy dissipation in the range of the Rabi frequencies w_N - sigma_e < Omega_R < w_N, where sigma_e is the mean super-hyperfine field (in frequency units) induced by protons at SMMs. Weaker damping without dissipation takes place outside this dissipation window. Simple local field estimations suggest that this rapid cross-relaxation in resonant microwave field observed for the first time in SMMV_15 should take place in other SMMs like Fe_8 and Mn_12 containing protons, too