Related papers: Bond order potential for FeSi
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
We examine the performance of our recently developed LFAs-PBE exchange-correlation (XC) potential [C.-R. Pan, P.-T. Fang, and J.-D. Chai, Phys. Rev. A, 2013, 87, 052510] for the high-order harmonic generation (HHG) spectra and related…
The recent discovery of superconductivity with relatively high transition temperature Tc in the layered iron-based quaternary oxypnictides La[ O1-xFx] FeAs was a real surprise. The excitement generated can be seen by the number of…
Based on the two-particle irreducible (2PI) formalism to next-to-leading order in the $1/N$ expansion, we study the thermalization of overpopulated systems in scalar $O(N)$ theories with moderate coupling. We focus in particular on the…
We study resonantly-paired s-wave superfluidity in a degenerate gas of two species (hyperfine states labeled by $\uparrow,\downarrow$) of fermionic atoms when the numbers $N_{\uparrow}$ and $N_{\downarrow}$ of the two species are {\it…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
By the first-principles electronic structure calculations, we find that the ground state of PbO-type tetragonal $\alpha$-FeTe is in a bi-collinear antiferromagnetic state, in which the Fe local moments ($\sim2.5\mu_B$) are ordered…
Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…
Bismuth perovskites ABiO$_3$ (A = Sr, Ba) host a variety of peculiar phenomena including bond-disproportionated insulating phases and high-temperature superconductivity upon hole doping. While the mechanisms underlying these phenomena are…
The possibility for an appreciable many-body contribution to the electron-phonon interaction (EPI) in Fe-pnictides is discussed in the model where EPI is due to the electronic polarization of As- ions. The EPI-pol coupling ismuch larger…
Fe-B-Si system is a matrix for synthesis of new functional materials with exceptional magnetic and mechanical properties. Progress in this area is associated with the search for optimal doping conditions. This theoretical and experimental…
We present a modified bond-valence model of PbTiO$_3$ based on the principles of bond-valence and bond-valence vector conservation. The relationship between the bond-valence model and the bond-order potential is derived analytically in the…
Recent ARPES measurements [Phys. Rev. B 92, 041113 (2015)] have confirmed the one-dimensional character of the electronic structure of CeO0.5F0.5BiS2, a representative of BiS2-based superconductors. In addition, several members of this…
The Fe(1+x)Sb compound has been synthesized close to stoichiometry with x = 0.023(8). The compound was investigated by 57Fe M\"ossbauer spectroscopy in the temperature range 4.2 - 300 K. The antiferromagnetic ordering temperature was found…
The electronic nematic phase is characterized as an ordered state of matter with rotational symmetry breaking, and has been well studied in the quantum Hall system and the high-$T_c$ superconductors, regardless of cuprate or pnictide…
Boron-rich lithium borocarbides are promising candidates for phonon-mediated high-temperature superconductors due to their metallic $\sigma$-bonding electrons. Here, we use the cluster expansion method to identify energetically stable…
The phase diagram of LaFeAs$_{1-x}$P$_x$O system has been extensively studied through hole- and electron-doping as well as As/P-substitution. It has been revealed that there are three different superconducting phases with different Fermi…
Generalizing a variety of earlier problems on stable contracts in two-sided markets, Alkan and Gale introduced in 2003 a general stability model on a bipartite graph $G=(V,E)$ in which the vertices are interpreted as ``agents'', and the…
The Lieb-Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a non-empirical tightening of that bound in both universal and electron-number-dependent form. The test functional is PBE. Regarding both…
Order-disorder transformations hold an essential place in chemically complex high-entropy ferritic-steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of…