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تسجيل مستخدم جديدFirst Principles Prediction of Amorphous Phases Using Evolutionary Algorithms
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We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be successful to study amorphous materials. We show that a stochastic approach motivated by Darwinian evolution can also be used to simulate amorphous structures. Applying this method, in conjunction with density functional theory (DFT) based electronic, ionic and cell relaxation, we re-investigate two well known amorphous semiconductors, namely silicon and indium gallium zinc oxide (IGZO). We find that characteristic structural parameters like average bond length and bond angle are within $sim$ 2% to those reported by ab initio MD calculations and experimental studies.
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We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable crystal structu
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