相关论文: Data-Driven, Physics-Informed Descriptors of Catio…

We use electron momentum density in ice as a tool to quantify order-disorder transitions by comparing Compton profiles differences of ice VI, VII, VIII and XII with respect to ice Ih. Quantitative agreement is found between theory and…

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…

Oxidation states are well-established in chemical science teaching and research. We data-mine more than 168,000 crystallographic reports to find an optimal allocation of oxidation states to each element. In doing so we uncover discrepancies…

This study discovers a reversible order-disorder transition (ODT) in a 10-cation compositionally complex ceramic, (Nd0.15Pr0.15Dy0.8Ho0.8Er0.8Ti0.2Yb0.1Hf0.1Zr0.1Nb0.8)O7-delta, induced via annealing in oxidized vs. reduced environments at…

This book dwells on mathematical and algorithmic issues of data analysis based on generality order of descriptions and respective precision. To speak of these topics correctly, we have to go some way getting acquainted with the important…

Multicomponent nanoparticles can be synthesized with either homogeneous or phase-segregated architectures depending on the synthesis conditions and elements incorporated. To understand the parameters that determine their structural fate,…

Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to…

"Realistic modeling" is a new direction of electronic structure calculations, where the main emphasis is made on the construction of some effective low-energy model entirely within a first-principle framework. Ideally, it is a model in…

Using finite-temperature phonon calculations and the Lyddane-Sachs-Teller relations, we calculate ab initio the static dielectric constants of 78 semiconducting oxides and fluorides with cubic perovskite structures at 1000 K. We first…

Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…

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…

Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…

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…

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…

We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…

Mastery of order-disorder processes in highly non-equilibrium nanostructured oxides has significant implications for the development of emerging energy technologies. However, we are presently limited in our ability to quantify and harness…

Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…

Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence…

We show that in mixed-valence 3d transition metal oxides undergoing a structural transition, the low temperature phase results from an effective ordering of the charge. This arrangement and the quantitative evaluation of the atomic charges…

A short introduction to the complex phenomena encountered in transition metal oxides with either charge or orbital or joint charge-and-orbital order, usually accompanied by magnetic order, is presented. It is argued that all the types of…