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Register a new userGround State Theory of delta-Pu
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Correlation effects are important for making predictions in the delta phase of Pu. Using a realistic treatment of the intra-atomic Coulomb correlations we address the long-standing problem of computing ground state properties. The equilibrium volume is obtained in good agreement with experiment when taking into account Hubbard U of the order 4 eV. For this U, the calculation predicts a 5f5 atomic-like configuration with L=5, S=5/2, and J=5/2 and shows a nearly complete compensation between spin and orbital magnetic moments.
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In pursuit of creating cuprate-like electronic and orbital structures, artificial heterostructures based on LaNiO$_3$ have inspired a wealth of exciting experimental and theoretical results. However, to date there is a very limited experimental understanding of the electronic and orbital states emerging after interfacial charge-transfer and their connections to the modified band structure at the interface. Towards this goal, we have synthesized a prototypical superlattice composed of correlated metal LaNiO$_3$ and doped Mott insulator LaTiO$_{3+delta}$, and investigated its electronic structure by resonant X-ray absorption spectroscopy combined with X-ray photoemission spectroscopy, electrical transport and theory calculations. The heterostructure exhibits interfacial charge-transfer from Ti to Ni sites giving rise to an insulating ground state with orbital polarization and $e_textrm{g}$ orbital band splitting. Our findings demonstrate how the control over charge at the interface can be effectively used to create exotic electronic, orbital and spin states.
By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state and electronic structure have been investigated for plutonium in delta and alpha phases and for Pu compounds: PuN, PuCoGa5, PuRh2, PuSi2, PuTe, and PuSb. For metallic plutonium in both phases in agreement with experiment a nonmagnetic ground state was found with Pu ions in f^6 configuration with zero values of spin, orbital, and total moments. This result is determined by a strong spin-orbit coupling in 5f shell that gives in LDA calculation a pronounced splitting of 5f states on f^{5/2} and f^{7/2} subbands. A Fermi level is in a pseudogap between them, so that f^{5/2} subshell is already nearly completely filled with six electrons before Coulomb correlation effects were taken into account. The competition between spin-orbit coupling and exchange (Hund) interaction (favoring magnetic ground state) in 5f shell is so delicately balanced, that a small increase (less than 15%) of exchange interaction parameter value from J_H=0.48eV obtained in constrain LDA calculation would result in a magnetic ground state with nonzero spin and orbital moment values. For Pu compounds investigated in the present work, predominantly f^6 configuration with nonzero magnetic moments was found in PuCoGa5, PuSi2, and PuTe, while PuN, PuRh2, and PuSb have f^5 configuration with sizeable magnetic moment values. Whereas pure jj coupling scheme was found to be valid for metallic plutonium, intermediate coupling scheme is needed to describe 5f shell in Pu compounds. The results of our calculations show that both spin-orbit coupling and exchange interaction terms in the Hamiltonian must be treated in a general matrix form for Pu and its compounds.
Electronic structure calculations combining the local-density approximation with an exact diagonalization of the Anderson impurity model show an intermediate 5f^5-5f^6-valence ground state and delocalization of the 5f^5 multiplet of the Pu atom 5f-shell in PuCoIn_5, PuCoGa_5, and delta-Pu. The 5f-local magnetic moment is compensated by a moment formed in the surrounding cloud of conduction electrons. For PuCoGa_5 and delta-Pu the compensation is complete and the Anderson impurity ground state is a singlet. For PuCoIn_5 the compensation is partial and the Pu ground state is magnetic. We suggest that the unconventional d-wave superconductivity is likely mediated by the 5f-states antiferromagnetic fluctuations in PuCoIn_5, and by valence fluctuations in PuCoGa_5.
Recent studies have dealt with the electronic and magnetic ground state properties of the tetraboride material MnB$_4$. So far, however, the ground state properties could not be established unambiguously. Therefore, here we present an experimental study on single-crystalline MnB$_4$ by means of resistivity and magnetization measurements. For this, we have developed a sample holder that allows four-point ac resistivity measurements on these very small ($sim$,100,$mu$m) samples. With our data we establish that the electronic ground state of MnB$_4$ is intrinsically that of a pseudo-gap system, in agreement with recent band structure calculations. Furthermore, we demonstrate that the material does neither show magnetic order nor a behavior arising from the vicinity to a magnetically ordered state, this way disproving previous claims.
Y{0.5}$Ca{0.5}BaCo4O7 contains kagome layers of Co ions, whose spins are strongly coupled according to a Curie-Weiss temperature of -2200 K. At low temperatures, T = 1.2 K, our diffuse neutron scattering study with polarization analysis reveals characteristic spin correlations close to a predicted two-dimensional coplanar ground state with staggered chirality. The absence of three dimensional long-range AF order proves negligible coupling between the kagome layers. The scattering intensities are consistent with high spin S=3/2 states of Co2+ in the kagome layers and low spin S=0 states for Co3+ ions at interlayer sites. Our observations agree with previous Monte Carlo simulations indicating a ground state of only short range chiral order.
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