相关论文: Data-Mining Element Charges in Inorganic Materials

Machine learning has been effective at detecting patterns and predicting the response of systems that behave free of natural laws. Examples include learning crowd dynamics, recommender systems and autonomous mobility. There also have been…

The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…

The charge dynamics of the copper oxide materials in the underdoped and optimal doped regimes is studied within the framework of the fermion-spin theory. The conductivity spectrum shows the non-Drude behavior at low energies and unusual…

The fundamental idea that the constituents of interacting many body systems in complex quantum materials may self-organise into long range order under highly non-equilibrium conditions leads to the notion that entirely new and unexpected…

We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some…

The Organic Materials Database (OMDB) is an open database hosting about 22,000 electronic band structures, density of states and other properties for stable and previously synthesized 3-dimensional organic crystals. The web interface of the…

The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…

Low-dimensional organic conductors could establish themselves as model systems for the investigation of the physics in reduced dimensions. In the metallic state of a one-dimensional solid, Fermi-liquid theory breaks down and spin and charge…

We propose an approach for exploiting machine learning to approximate electronic fields in crystalline solids subjected to deformation. Strain engineering is emerging as a widely used method for tuning the properties of materials, and this…

Laboratory and numerical corrosion experiments impose an electric potential on the metal surface, differing from natural corrosion conditions, where corrosion typically occurs in the absence of external current sources. In this work, we…

The topological classification of all known non-magnetic crystalline compounds is now complete, revealing thousands of new candidate topological materials waiting to be explored in the lab.

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…

Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…

Charge state distributions in hot, dense plasmas are a key ingredient in the calculation of spectral quantities like the opacity. However, they are challenging to calculate, as models like Saha-Boltzmann become unreliable for dense, quantum…

The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…

As global energy demands escalate, and the use of non-renewable resources become untenable, renewable resources and electric vehicles require far better batteries to stabilize the new energy landscape. To maximize battery performance and…

Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importance. We show how significant information about the charge…