Related papers: Bond order potential for FeSi
A phenomenological bond order model predicting doping curves [Tc vs doped charge, c] of cuprates is found to have wider applicability. In this model Tc is dependent on the density of electronic pair crystals [EC] in a covalently bonding…
The symmetry and structure of the superconducting gap in the Fe-based superconductor are the central issue for understanding these novel materials. So far the experimental data and theoretical models have been highly controversial. Some…
The symmetry and structure of the superconducting gap in the Fe-based superconductors are the central issue for understanding these novel materials. So far the experimental data and theoretical models have been highly controversial. Some…
We thoroughly examine the ground state of the triangular lattice of Pb on Si(111) using scanning tunneling microscopy. We detect charge-order, accompanied by a subtle structural reconstruction. Applying the extended variational cluster…
Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
This paper discusses the synthesis, characterization, and comprehensive study of Ba-122 single crystals with various substitutions and various $T_c$. The paper uses five complementary techniques to obtain a self-consistent set of data on…
In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, atomic layers of FeSe reverse the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To…
In a multiorbital model of the cuprate high-temperature superconductors soft antiferromagnetic (AF) modes are assumed to reconstruct the Fermi surface to form nodal pockets. The subsequent charge ordering transition leads to a phase with a…
Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…
A model of B20 helimagnet with strong (frustrating) defect bonds is considered. Single defect provides dipolar field-like distortion of the helical magnetic ordering. At finite defect bond concentrations, the spiral vector acquires…
We investigated the thermodynamic properties of the Fe-based lightly disordered superconductor Ba$_{0.05}$K$_{0.95}$Fe$_2$As$_2$ in external magnetic field H applied along the FeAs layers (H//ab planes). The superconducting (SC) transition…
We propose a Bayesian optimal phase 2 design for jointly monitoring efficacy and toxicity, referred to as BOP2-TE, to improve the operating characteristics of the BOP2 design proposed by Zhou et al. (2017). BOP2-TE utilizes a…
We use ab initio calculations to examine thermodynamic factors that could promote the formation of recently proposed unique oP10-FeB4 and oP12-FeB2 compounds. We demonstrate that these compact boron-rich phases are stabilized further under…
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed oP12-FeB2 stabilizes by a break…
Recent discovery of the superconducting ground state in Quasicrystals (QCs) has opened up an exciting new avenue for superconductivity based on QCs. However, theoretical studies to date have largely focused on a limited subset of…
Lithium Iron Phosphate (LFP) Battery Energy Storage Systems (BESSs) are a key enabler of the energy transition. However, they are known to exhibit significant inaccuracies in the estimation of their State of Charge (SOC). Such estimation…
Ferroics, characterized by a broken symmetry state with nonzero elastic, polar, or magnetic order parameters $\vec{u}$, are recognized platforms for staging and manipulating topologically-protected structures as well as for detecting…
We apply the closed time-path formalism to evaluate the dynamics of the BCS transition to the superfluid state in trapped atomic $^6$Li. We find that the Fokker-Planck equation for the probability distribution of the order parameter is,…
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…