45,188 research outputs found
High-Throughput Identification of Electrides from all Known Inorganic Materials
In this paper, we present the results of a large-scale, high-throughput
computational search for electrides among all known inorganic materials.
Analyzing a database of density functional theory results on more than 60,000
compounds, we identify 69 new electride candidates. We report on all these
candidates and discuss the structural and chemical factors leading to electride
formation. Among these candidates, our work identifies the first
partially-filled 3d transition metal containing electrides Ba3CrN3 and Sr3CrN3;
an unexpected finding that contravenes conventional chemistry.Comment: 5 page manuscript in letter format, 27 page Supplementary Informatio
Memory effect and phase transition in a hierarchical trap model for spin glass
We introduce an efficient dynamical tree method that enables us, for the
first time, to explicitly demonstrate thermo-remanent magnetization memory
effect in a hierarchical energy landscape. Our simulation nicely reproduces the
nontrivial waiting-time and waiting-temperature dependences in this
non-equilibrium phenomenon. We further investigate the condensation effect, in
which a small set of micro-states dominates the thermodynamic behavior, in the
multi-layer trap model. Importantly, a structural phase transition of the tree
is shown to coincide with the onset of condensation phenomenon. Our results
underscore the importance of hierarchical structure and demonstrate the
intimate relation between glassy behavior and structure of barrier trees
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