Related papers: Novel entropy-stabilized fluorite oxides with mult…
Superconductivity has again become a challenge following the discovery of unconventional superconductivity. Resistance-free currents have been observed in heavy-fermion materials, organic conductors and copper oxides. The discovery of…
A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
Superconductivity in the cuprate oxide is studied by Kondo-lattice theory based on the t-J model with the el-ph interaction arising from the modulation of the superexchange interaction by phonons. The self-energy of electrons is decomposed…
Silver pentazolate, a high energy density compound containing cyclo-N5- anion, has recently been synthesized at ambient conditions. However, due to high sensitivity to irradiation, its crystal structure has not been determined. In this…
Over the last fifteen years, ferroelectric and antiferroelectric ultra thin films based on fluorite-structured materials have drawn significant attention for a wide variety of applications requiring high integration density.…
Strongly correlated Fermi systems are among the most intriguing and fundamental systems in physics. We show that the herbertsmithite ZnCu3(OH)6Cl2 can be viewed as a new type of strongly correlated electrical insulator that possesses…
Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated with helium intercalation into [CaZr]F6, structure that…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…
Within the framework of the virtual crystal method implemented in the shell model and pair potential approximation the crystal structure of mixed fluorites Ca(1-x)Sr(x)F(2) and Sr(1-x)Ba(x)F(2) has been calculated. The impurity center…
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
In this review, we give an overview of the experimental and theoretical advances in the physics of quantized vortices in dilute atomic-gas Bose--Einstein condensates in a trapping potential, especially focusing on experimental research…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
In this work we revisit vast amount of existing data on physical properties of Ti-Zr-Nb-(Cu,Ni,Co) glassy alloys over a broad range of concentrations (from the high entropy range to that of conventional Cu-, Ni- or Co-rich alloys). By using…
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to actively design them. We demonstrate this new learning in…
This paper develops the high-order entropy stable (ES) finite difference schemes for multi-dimensional compressible Euler equations with the van der Waals equation of state (EOS) on adaptive moving meshes. Semi-discrete schemes are first…
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
In electrochemical systems, an understanding of the underlying transport processes is required to aid in their better design. This includes knowledge of possible near-electrode convective mixing that can enhance measured currents. Here, for…