相关论文: Exploring the Complex Landscape of Entropy Stabili…

The properties of the entanglement entropy (EE) of low-lying excitations in one-dimensional disordered interacting systems are studied. The ground state EE shows a clear signature of localization, while low-lying excitation shows a…

Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical interatomic potentials. The SRO parameter defined by Cowley…

Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…

Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…

Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…

In this review, from crystallographic symmetry to amorphous local polyhedra arrangement and combinations, we examine inorganic solid state electrolytes through the lens of structure property relationships, with oxides, sulfides, and halides…

Mg alloys containing long-period stacking ordered (LPSO) structures exhibit remarkably high tensile yield strength and ductility. They have been found in a variety of ternary Mg systems of the general form Mg-XL-XS, where XL and XS are…

In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…

The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110)…

Resonant soft X-ray scattering was used to determine the presence of more subtle orderings not detected in standard structural analyses. By tuning to specific Co absorption edges, arrangements particular to the electronic states of those…

Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…

In solids, chemical short-range order (CSRO) refers to the self-organisation of atoms of certain species occupying specific crystal sites. CSRO is increasingly being envisaged as a lever to tailor the mechanical and functional properties of…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

The term sample dependence describes the troublesome tendency of nominally equivalent samples to exhibit different physical properties. High entropy oxides (HEOs) are a class of materials where sample dependence has the potential to be…

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…

We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO…

First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…

The self-interaction-corrected local-spin-density approximation is used to describe the electronic structure of dioxides, REO$_2$, and sesquioxides, RE$_2$O$_3$, for the rare earths, RE=Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy and Ho. The…

We analyze the local density of states (LDOS) of heterostructures consisting of alternating ferromagnet, $F$, and superconductor, $S$, layers. We consider structures of the $SFS$ and $SFSFSFS$ type, with thin nanometer scale $F$ and $S$…