相关论文: Insights into cation ordering of double perovskite…
The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features…
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…
We formulate an effective model for B-B' site ordering in double perovskite materials A_2BB'O_6. Even within the simple framework of lattice-gas type models, we are able to address several experimentally observed issues including…
Discovering new materials that efficiently catalyze the oxygen reduction and evolution reactions is critical for facilitating the widespread adoption of solid oxide fuel cell and electrolyzer (SOFC/SOEC) technologies. Here, we develop…
While double perovskites A2BB'O6, if ordered, usually form a rock-salt-type structure with a checkerboard B/B' ordering, it is surprising that Ca2FeMnO6 has alternate FeO2 and MnO2 layers in its perovskite structure. Here we demonstrate,…
Explainable machine learning can help to discover new physical relationships for material properties. To understand the material properties that govern the activation energy for oxygen diffusion in perovskites and pyrochlores, we build a…
Double perovskites extend the design space for new materials, and they often host phenomena that don't exist in their parent perovskite compounds. Here, we present a detailed first principles study of the correlated double perovskite…
We analyzed the possible magnetic and orbital orderings of double perovskites, using a simple extension of the double exchange model well suited for these compounds. Orbital ordering is favored by the on site repulsion at the Fe ions. We…
Magnetic materials have been applied in a large variety of technologies, from data storage to quantum devices. The development of 2D materials has opened new arenas for magnetic compounds, even when classical theories discourage their…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R $=$ La, Y, Lu) and Bi-based biferroic chromites, focusing on…
The role of the synthesis conditions on the cationic Fe/Mo ordering in Sr2FeMoO6 double perovskite is addressed. It is shown that this ordering can be controlled and varied systematically. The Fe/Mo ordering has a profound impact on the…
Magnetic structures and the relationship between spin and charge-orbital orderings of an A-site ordered double-perovskite manganite SmBaMn2O6, an anticipated multiferroic material, were investigated by means of neutron diffraction. The spin…
Rare earth perovskite cobaltites are increasingly recognized as materials of importance due to rich physics and chemistry in their ordered-disordered structure for the same composition. Apart from colossal magnetoresistance effect, like…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Interaction-driven metal-insulator transitions or Mott transitions are widely observed in condensed-matter systems. In multi-orbital systems, many-body physics is richer in which an orbital-selective metal-insulator transition is an…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…
The functional characteristics of double perovskites with unique ferromagnetic-insulator ground state have been controversial due to the unavoidable presence of anti-site disorders (ASDs). Here, we aim to investigate the origin of magnetic…
We have studied the atomic ordering of B-site transition metals and magnetic properties in the pulsed-laser deposited films of La2CrFeO6 (LCFO) and La2VMnO6 (LVMO), whose bulk materials are known to be single perovskites with random…
Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular for the application of ML to small data sets often found in…