Rational material design of mixed-valent high Tc_c superconductors

We design, from first principles calculations, a novel family of thallium halide-based compounds as candidates for new high temperature superconductors, whose superconductivity is mediated by the recently proposed mechanism of non-local correlation-enhanced strong electron-phonon coupling. Two prototype compounds namely CsTlF$_3$ and CsTlCl$_3$ are studied with various hole doping levels and volumes. The critical superconducting temperature T$_c$ are predicted to be about 30 K and 20 K with $\sim$0.35/f.u. hole doping and require only modest pressures ($\sim$10 and $\sim$2 GPa), respectively. Our procedure of designing this class of superconductors is quite general and can be used to search for other "other high temperature superconductors".Comment: 6- ages, EPL 101, 27002 (2013

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 non-local correlation effects. We present a simple yet efficient methodology to evaluate the realistic EPC going beyond LDA by using more advanced and accurate GW and screened hybrid functional DFT approaches. The corrections 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 thirty-year-old puzzle. Our work calls for the critically reevaluation of the EPC of certain phonon modes in many other materials such as cuprates and iron-based superconductors. The proposed methodology can be used to design new correlation-enhanced high temperature superconductors and other functional materials involving electron-phonon interaction.Comment: Substantilly extended version of the previous manuscript, 19 pages, 10 figures, accepted for publication in Phys. Rev.

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 Hund's coupling induced correlations in these systems. We find that FeTe and K$_x$Fe$_{2-y}$Se$_2$ display unusual orbital dependent fractional powerlaw behavior in their quasiparticle self energy and optical conductivity, a phenomena first identified in SrRuO$_3$. Strong incoherence in the paramagnetic state of these materials results in electronic states hidden to angle-resolved photoemission spectroscopy which reemerge at low temperatures. We identify the effective low energy Hamiltonian describing these systems and show that these anomalies are not controlled by the proximity to a quantum critical point but result from coexistence of fast quantum mechanical orbital fluctuations and slow spin fluctuations.Comment: Phys. Rev. B 86, 195141 (2012), two typos correcte

Approximation methods for hybrid diffusion systems with state-dependent switching processes : numerical algorithms and existence and uniqueness of solutions

By focusing on hybrid diffusions in which continuous dynamics and discrete events coexist, this work is concerned with approximation of solutions for hybrid stochastic differential equations with a state-dependent switching process. Iterative algorithms are developed. The continuous-state dependent switching process presents added difficulties in analyzing the numerical procedures. Weak convergence of the algorithms is established by a martingale problem formulation first. This weak convergence result is then used as a bridge to obtain strong convergence. In this process, the existence and uniqueness of the solution of the switching diffusions with continuous-state-dependent switching are obtained. Different from the existing results of solutions of stochastic differential equations in which the Picard iterations are utilized, Euler's numerical schemes are considered here. Moreover, decreasing stepsize algorithms together with their weak convergence are given. Numerical experiments are also provided for demonstration

Aeromechanical stability analysis of COPTER

A plan was formed for developing a comprehensive, second-generation system with analytical capabilities for predicting performance, loads and vibration, handling qualities, aeromechanical stability, and acoustics. This second-generation system named COPTER (COmprehensive Program for Theoretical Evaluation of Rotorcraft) is designed for operational efficiency, user friendliness, coding readability, maintainability, transportability, modularity, and expandability for future growth. The system is divided into an executive, a data deck validator, and a technology complex. At present a simple executive, the data deck validator, and the aeromechanical stability module of the technology complex were implemented. The system is described briefly, the implementation of the technology module is discussed, and correlation data presented. The correlation includes hingeless-rotor isolated stability, hingeless-rotor ground-resonance stability, and air-resonance stability of an advanced bearingless-rotor in forward flight