Image charge interaction correction in charged-defect calculations
2020年11月30日 · In this work, we present a rigorous derivation of the image charge interaction with a defect screening model where the use of a bulk macroscopic dielectric constant can be …
来自link.aps.org的其他内容Relation between image charge and potential alignment …
2018年7月11日 · In this paper, we have developed an IIC which directly calculates the electrostatic image interaction introduced by the additional charge associated with a charged …
Correcting the corrections for charged defects in crystals
2021年5月21日 · A family of reliable and general correction schemes for charged defects will allow us to confidently tackle important scientific challenges such as equilibrium defect …
带电缺陷计算中镜像电荷相互作用修正_image charge …
近日，来自中科院半导体所超晶格实验室的索曌君等人，在Physical Review B上发表了标题为“Image charge interaction correction in charged-defect calculations”的研究工作。骆军委研究员参与了论文的指导工作。
image charge interaction based on a defect screening model. Unlike previous approaches, where analytical formulas with adjustable parameters are used to describe the image charge …
Understanding and correcting the spurious interactions in charged ...
2011年8月15日 · Charged defects in a supercell are unfortunately subjected to spurious image interactions, which are usually handled by introducing two correcting terms: a Madelung-type …
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[PDF] Image charge interaction correction in charged-defect ...
2020年6月3日 · In this work, we present a rigorous derivation of the image charge interaction with a new defect screening model where the use of bulk macroscopic dielectric constant can be …
We investigate the effects of local charge defects in HREM imaging, using electron densities calculated by density functional methods. As a model of a planar interface with a local charge …
Image charge interaction correction in charged-defect calculations ...
2020年11月30日 · We adopt a recent, novel image charge correction method to accurately calculate formation enthalpy and thermodynamic transition levels for spin-polarized transition …
Image charge interaction correction in charged-defect calculations
In this work, we present a rigorous derivation of the image charge interaction with a defect screening model where the use of a bulk macroscopic dielectric constant can be avoided. We …
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