相关论文: Ordered C vacancies in titanium carbides: a correl…
Compositionally complex materials have demonstrated extraordinary promise for structural robustness in extreme environments. Of these, the most commonly thought of are high entropy alloys, where chemical complexity grants uncommon…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
Nanocrystalline materials are well known for their beneficial mechanical and physical properties. However, it is of utmost importance to stabilize the microstructure at elevated temperatures to broaden the window of application e.g. by…
Recent renewal of the highest transition temperature in a conventional superconductor of the sulfer hydride attracts much attention to exploring simple compounds with the lighter elements, situated in unconventional conditions. We report…
Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the Curie temperature ($T_\text{C}$). In this work, $T_\text{C}$…
Vacancy engineering, the intentional control of atomic-scale vacancies in metals and alloys, is emerging as a powerful yet underexplored strategy for tailoring microstructures and optimizing performance across diverse applications. By…
Following the recent realisation that periodically driven quantum matter can support new types of spatiotemporal order, now known as discrete time crystals (DTCs), we consider the stability of this phenomenon. Motivated by its conceptual…
Atoms in transversely pumped optical cavities "self-organize" by forming a density wave and emitting superradiantly into the cavity mode(s). For a single-mode cavity, the properties of this self-organization transition are well…
This is the first study of the effect of pressure on transition metal dichalcogenides intercalated by atoms that order magnetically. Co$_{1/3}$NbS$_2$ is a layered system where the intercalated Co atoms order antiferromagnetically at T$_N$…
The development of super-hard materials has recently focused on systems containing a heavy transition metal and light main group elements. Niobium carbides and nitrides have previously been identified as potential candidates, however, the…
We investigate the effects of the $\sqrt{5}\times\sqrt{5}$ Fe vacancy ordering on the orbital and magnetic order in (K,Tl,Cs)$_y$Fe$_{2-x}$Se$_2$ using a three-orbital ($t_{2g}$) tight-binding Hamiltonian with generalized Hubbard…
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…
Charge ordering behavior is observed in the crystal prepared through the immersion of the $Na_{0.41}CoO_2$ crystal in distilled water. Discovery of the charge ordering in the crystal with Na content less than 0.5 indicates that the…
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular…
The exceptional mechanical strengths of medium and high-entropy alloys have been attributed to hardening in random solid solutions. Here, we evidence non-random chemical mixings in CrCoNi alloys, resulting from short range ordering. A novel…
The results of a comprehensive and systematic ab-initio based ground-state search for the structural arrangement of oxygen vacancies in rutile phase TiO$_2$ provide new insights into their memristive properties. We find that O vacancies…
Transition-metal oxides exhibiting a bistable resistance state are attractive for non-volatile memory applications. The relevance of oxygen vacancies (VO) for the resistance-change memory was investigated with x-ray fluorescence, infrared…