Z. P. Yin

Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides

The iron pnictide and chalcogenide compounds are a subject of intensive investigations owing to their surprisingly high temperature superconductivity. They all share the same basic building blocks, but there is significant variation in their physical properties, such as magnetic ordered moments, effective masses, superconducting gaps and transition temperature (T(c)). Many theoretical techniques have been applied to individual compounds but no consistent description of the microscopic origin of these variations is available. Here we carry out a comparative theoretical study of a large number of iron-based compounds in both their magnetic and paramagnetic states. Taking into account correlation effects and realistic band structures, we describe well the trends in all of the physical properties such as the ordered moments, effective masses and Fermi surfaces across all families of iron compounds, and find them to be in good agreement with experiments. We trace variation in physical properties to variations in the key structural parameters, rather than changes in the screening of the Coulomb interactions. Our results also provide a natural explanation of the strongly Fermi-surface-dependent superconducting gaps observed in experiments.

Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaFeAsO

When either electron or hole doped at concentrations x approximately 0.1, the LaFeAsO family displays remarkably high temperature superconductivity with Tc up to 55 K. In the most energetically stable Q-->M=(pi,pi,0) antiferromagnetic (AFM) phase comprised of tetragonal-symmetry breaking alternating chains of aligned spins, there is a deep pseudogap in the Fe 3d states centered at the Fermi energy arising from light carriers (m* approximately 0.25-0.33), and very strong magnetophonon coupling is uncovered. Doping (of either sign) beyond x approximately 0.08 results in heavy carriers per Fe (by roughly an order of magnitude) with a large Fermi surface. Calculated Fe-Fe transverse exchange couplings Jij(R) reveal that exchange coupling is strongly dependent on both the AFM symmetry and on the Fe-As distance.

Magnetism and charge dynamics in iron pnictides

For the iron pnictide superconductors, a first-principles calculation of the magnetic state shows that correlations are important if we are to understand both the paramagnetic and magnetic phases. Moreover, the pnictides are fundamentally different from the cuprate superconductors in terms of spin and orbital physics.

Spin dynamics and orbital-antiphase pairing symmetry in iron-based superconductors

The pairing symmetry of iron pnictide superconductors has been hotly debated. First-principles simulations suggest low-energy spin excitations play a central role in raising the superconducting transition temperature of such materials.

Doping dependence of spin excitations and its correlations with high-temperature superconductivity in iron pnictides

High-temperature superconductivity in iron pnictides occurs when electrons and holes are doped into their antiferromagnetic parent compounds. Since spin excitations may be responsible for electron pairing and superconductivity, it is important to determine their electron/hole-doping evolution and connection with superconductivity. Here we use inelastic neutron scattering to show that while electron doping to the antiferromagnetic BaFe2As2 parent compound modifies the low-energy spin excitations and their correlation with superconductivity (<50 meV) without affecting the high-energy spin excitations (>100 meV), hole-doping suppresses the high-energy spin excitations and shifts the magnetic spectral weight to low-energies. In addition, our absolute spin susceptibility measurements for the optimally hole-doped iron pnictide reveal that the change in magnetic exchange energy below and above Tc can account for the superconducting condensation energy. These results suggest that high-Tc superconductivity in iron pnictides is associated with both the presence of high-energy spin excitations and a coupling between low-energy spin excitations and itinerant electrons.Meng Wang∗,1 Chenglin Zhang∗,2 Xingye Lu∗,1, 2 Guotai Tan,2 Huiqian Luo,1 Yu Song,2 Miaoyin Wang,2 Xiaotian Zhang,1 E. A. Goremychkin,3 T. G. Perring,3 T. A. Maier,4 Zhiping Yin,5 Kristjan Haule,5 Gabriel Kotliar,5 and Pengcheng Dai2, 1 1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China 2 Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996-1200, USA 3 ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, UK 4 Center for Nanophase Materials Sciences and Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6494, USA 5 Department of Physics, Rutgers University, Piscataway, NJ 08854, USA

The delicate electronic and magnetic structure of the LaFePnO system (Pn = pnicogen)

The occurrence of high-temperature superconductivity, and the competition with magnetism, in stoichiometric and doped LaFeAsO and isostructural iron oxypnictides is raising many fundamental questions about the electronic structure and magnetic interactions in this class of materials. There are now sufficient experimental data that it may be possible to identify the important issues whose resolution will lead to the understanding of this system. In this paper, we address a number of the important issues. One important characteristic is the Fe–As distance (or more abstractly the pnicogen (Pn) height z(Pn)); we present results for the effect of z(Pn) on the electronic structure, energetics and Fe magnetic moment. We also study LaFeAsO under pressure, and investigate the effects of both electron and hole doping within the virtual crystal approximation. The electric field gradients for all atoms in the LaFeAsO compound are presented (undoped and doped) and compared with available data. The observed (π, π, π) magnetic order is studied and compared with the computationally simpler (π, π, 0) order which is probably a very good model in most respects. We investigate the crucial role of the pnicogen atom in this class, and predict the structures and properties of the N and Sb counterparts that have not yet been reported experimentally. At a certain volume a gap opens at the Fermi level in LaFeNO, separating bonding from antibonding bands. This is the first evidence that this class of materials indeed has an underlying semimetallic character, and this separation suggests directions for a better simple understanding of the seemingly intricate electronic structure of this system. Finally, we address briefly differences resulting from substitution of post-lanthanum rare earth atoms, which have been observed to enhance the superconducting critical temperature substantially.

Correlation-Enhanced Electron-Phonon Coupling: Applications of GW and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-Tc Superconductors

We show that the electron-phonon coupling (EPC) in many materials can be significantly underestimated by the standard density-functional theory (DFT) in the local-density approximation (LDA) due to large nonlocal correlation effects. We present a simple yet efficient methodology to evaluate the realistic EPC, going beyond the LDA by using more advanced and accurate GW and screened-hybridfunctional DFT approaches. The corrections that we propose explain the extraordinarily high superconducting temperatures that are observed in two distinct classes of compounds—the bismuthates and the transition-metal chloronitrides—thus solving a 30-year-old puzzle. Our work calls for the critical reevaluation of the EPC of certain phonon modes in many other materials, such as cuprates and ironbased superconductors. The proposed methodology can be used to design new correlation-enhanced hightemperature superconductors and other functional materials that involve electron-phonon interaction. DOI: 10.1103/PhysRevX.3.021011 Subject Areas: Computational Physics, Materials Science, Superconductivity

Fractional power-law behavior and its origin in iron-chalcogenide and ruthenate superconductors: Insights from first-principles calculations

We perform realistic first-principles calculations of iron chalcogenides and ruthenate based materials to identify experimental signatures of Hunds coupling induced correlations in these systems. We find that FeTe and K

Critical quadrupole fluctuations and collective modes in iron pnictide superconductors

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Rare-earth-boron bonding and 4f state trends in RB4 tetraborides

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