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First-principles calculation of capacitance including interfacial effects

Title
First-principles calculation of capacitance including interfacial effects
Authors
Lee B.Lee C.-K.Han S.Lee J.Hwang C.S.
Ewha Authors
한승우
Issue Date
2008
Journal Title
Journal of Applied Physics
ISSN
0021-8979JCR Link
Citation
vol. 103, no. 2
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
An efficient computational method is proposed within a first-principles framework to calculate capacitances of metal-insulator-metal structures including interfacial effects. In this approach, we employ metal-insulator models under external electric fields to calculate dielectric responses near the interface region. Macroscopically averaged potentials allow for evaluating the capacitance and local dielectric constants of the corresponding metal-insulator-metal capacitor. We apply this method to calculate the capacitance of Au/MgO(100)/Au and Ni/ ZrO2 (110) /Ni with dielectric thicknesses of nanometers. While the Au/MgO interface is relatively free of interfacial effects, the computational results for Ni/ ZrO2 indicate the presence of interfacial regions with dielectric constants noticeably lower than that of the bulk. Microscopic origins are discussed. © 2008 American Institute of Physics.
DOI
10.1063/1.2832413
Appears in Collections:
자연과학대학 > 물리학전공 > Journal papers
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