monte carlo simulations based on cluster expansion methods (CEM Corporation)
90
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CEM Corporation
monte carlo simulations based on cluster expansion methods
Monte Carlo Simulations Based On Cluster Expansion Methods, supplied by CEM Corporation, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/monte+carlo+simulations+based+on+cluster+expansion+methods/monte+carlo+simulations+based+on+cluster+expansion+methods/10__1007_slash_s12039___020___01780___7-49-9-12
Average 90 stars, based on 1 article reviews
Monte Carlo Simulations Based On Cluster Expansion Methods, supplied by CEM Corporation, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/monte+carlo+simulations+based+on+cluster+expansion+methods/monte+carlo+simulations+based+on+cluster+expansion+methods/10__1007_slash_s12039___020___01780___7-49-9-12
Average 90 stars, based on 1 article reviews
monte carlo simulations based on cluster expansion methods - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Anomalous Alloy Properties in Mixed Halide Perovskites. Article Snippet: Engineering halide perovskite through mixing halogen elements, such as CH3NH3PbI3−xClx and CH3NH3PbI3−xBrx, is a viable way to tune its electronic and optical properties.. Despite many emerging experiments on mixed halide perovskites, the basic electronic and structural properties of the alloys have not been understood and some crucial questions remain, for example, how much Cl can be incorporated into CH3NH3PbI3 is still unclear.. In this Letter, we chose CsPbX3 (X = I, Br, Cl) as an example and use a first-principle calculation together with clusterexpansion methods to systematically study the structural, electronic, and optical properties of mixed halide perovskites and find that unlike conventional semiconductor alloys, they exhibit many anomalous alloy properties such as small or even negative formation energies at some concentrations and negligible or even negative band gap bowing parameters at high temperature. Article Title: All-inorganic perovskite CsPbI2Br as a promising photovoltaic absorber: a first-principles study Article Snippet: Hybrid organic-inorganic halide perovskites as promising solar cell materials have great concern on their stability.. Recently, all-inorganic perovskite CsPbI2Br has been considered as a first-class alternative with good stability as well as a suitable bandgap, and the highest solar cell efficiency has been achieved up to 16%.. Using the first-principles calculations, we found that (i) CsPbI2Br is stable in tetragonal cell with a direct bandgap of 1.67 eV under PBE functional calculations approximating to the experimental value (1.92 eV). |