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1篇 您的检索式：作者名="Max Falkowski"

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		题名	作者	年代	出处	被引量
	1	Unexpectedly large energy variations from dopant interactions in ferroelectric HfO_(2) from high-throughput ab initio calculations显示文摘Insight into the origin of process-related properties like small-scale inhomogeneities is key for material optimization.Here,we analyze DFT calculations of randomly doped HfO_(2) structures with Si,La,and VO and relate them to the kind of production process.Total energies of the relevant ferroelectric Pbc2_(1) phase are compared with the competing crystallographic phases under the influence of the arising local inhomogeneities in a coarse-grained approach.The interaction among dopants adds to the statistical effect from the random positioning of the dopants.In anneals after atomic layer or chemical solution deposition processes,which are short compared to ceramic process tempering,the large energy variations remain because the dopants do not diffuse.Since the energy difference is the criterion for the phase stability,the large variation suggests the possibility of nanoregions and diffuse phase transitions because these local doping effects may move the system over the paraelectric-ferroelectric phase boundary.	Max Falkowski Christopher Künneth Robin Materlik Alfred Kersch	2018	npj Computational Materials2018，，1：	1

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