Related papers: Bond order potential for FeSi
We present an approach for determining susceptibilities and order parameters in multi-band Hubbard model within functional renormalization group method, and apply it to study various instabilities of the FeAs-based high temperature…
Using the ab initio approaches, the comparative stability, structural, elastic, and electronic properties of three polymorphs of the superconducting disilicide YIr2Si2, which differ in the atomic configurations of [Ir2Si2] (or [Si2Ir2])…
We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the so-called LCBOP models) account well for many of…
We report the investigation of the structural stability of Co$_{(1-x)}$Ni$_x$Si monosilicides for $0<x<1$. As CoSi crystallizes in the FeSi-type structure (B20) and NiSi is stable in the MnP-type structure (B31), a complete set of samples…
The ordered phase of the FeNi system is known to have promising magnetic properties as a rare-earth-free permanent magnet. Understanding the parameter space that controls the order-disorder transformation is important to find growth…
We investigate here the Cooper pairing of fermionic atoms with mismatched fermi surfaces using a variational construct for the ground state. We determine the state for different values of the mismatch of chemical potential for weak as well…
Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…
Charge ordering is one of the most intriguing and extensively studied phenomena in correlated electronic materials because of its strong impact on electron transport properties including superconductivity. Despite its ubiquitousness in…
The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi…
Density functional theory calculations of the electronic structure of Ce- and Pu-based heavy fermion superconductors in the so-called 115 family are performed. The gap equation is used to consider which superconducting order parameters are…
We applied an analytical formula for Bose-Einstein correlations (BEC) developed by us recently to high-energy heavy ion collisions, in particular to data on S+Pb$\to\pi^+$-$\pi^+$+X reaction at energy $200$ GeV/nucleon reported by the NA44…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
A rich variety of nematic/smectic orders in Fe-based superconductors is an important unsolved problem in strongly correlated electron systems. A unified understanding of these orders has been investigated for the last decade. In this…
Single crystal synchrotron X-ray diffraction as a function of temperature and pressure has revealed a complex biphase mixture in superconducting FeSe. Based on our experimental results we construct a phase diagram where structural behavior…
Direct quantitative correlations between the orbital order and orthorhombicity is achieved in a number of Fe-based superconductors of 122 family. The former (orbital order) is calculated from first principles simulations using…
We study the structural, ferroelectric, and magnetic properties of the potentially multiferroic Aurivillius phase material Bi$_5$FeTi$_3$O$_{15}$ using first principles electronic structure calculations. Calculations are performed both with…
We consider Bose-Einstein condensate (BEC) subject to the action of spin-orbit-coupling (SOC) periodically modulated in the radial direction. In contrast to the commonly known principle that periodic potentials do not create bound states,…
Trapped degenerate dipolar Bose and Fermi gases of cylindrical symmetry with the polarization vector along the symmetry axis are only stable for the strength of dipolar interaction below a critical value. In the case of bosons, the…
The mechanisms behind the exceptional photovoltaic properties of the metallorganic perovskites are still debated, and include a ferroelectric (FE) state from the ordering of the electric dipoles of the organic molecules. We present the…