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dc.contributor.author黃寶節en_US
dc.contributor.author陳煜璋en_US
dc.contributor.authorChen, Yu-Changen_US
dc.date.accessioned2014-12-12T02:42:50Z-
dc.date.available2014-12-12T02:42:50Z-
dc.date.issued2013en_US
dc.identifier.urihttp://140.113.39.130/cdrfb3/record/nctu/#GT079921513en_US
dc.identifier.urihttp://hdl.handle.net/11536/75247-
dc.description.abstract本研究在基本密度泛函理論的架構下,發展出一套以第一原理計算金屬-真空-金屬奈米接面系統電子結構的方法。接面系統中金屬的原子核正電荷以凝膠模型近似,在要求系統電中性的束制下,自洽去解算等效單電子系統的耦合帕松方程式與薛丁格方程式,交換相關能泛函採用局域密度近似。論文中研究了威格納半徑為2至6的金屬電極,分別計算左右為相同金屬及不同金屬的接面,並比較真空層寬度與外加偏壓對系統電子結構的影響。計算所得之電子密度和位能都有顯著的夫里德耳振盪,此振盪大幅增加計算收斂難度。對系統施以外加偏壓時,在兩個表面間有電荷轉移的現象發生。在不同金屬組成的接面系統中,左右電極存在一內在感應電位差。zh_TW
dc.description.abstractWithin the framework of density-functional theory (DFT), the electronic structure of bimetal junctions is calculated by a first-principles method. The positive charges of metals are modeled as a uniform positive background (Jellium model). The method solves the coupled Poisson and Schrödinger equations iteratively with the constraints of the charge neutrality. The exchange-correlation functional of the effective single-particle system is approximated by the local density approximation (LDA). The self-consistent electron structures are obtained for identical and dissimilar contacts with rs=2-6. Junctions with different separations and external biases are compared. There exist substantial Friedel oscillations in densities and potential energies. Charge transfer between two electrodes occurs when an external bias is applied. An intrinsic voltage difference is generated by the contact of dissimilar metals.en_US
dc.language.isoen_USen_US
dc.subject密度泛函理論zh_TW
dc.subject第一原理zh_TW
dc.subject金屬-真空-金屬接面zh_TW
dc.subject帕松-薛丁格方程式zh_TW
dc.subject夫里德耳振盪zh_TW
dc.subject功函數zh_TW
dc.subjectdensity-functional theoryen_US
dc.subjectfirst principleen_US
dc.subjectmetal-vacuum-metal junctionsen_US
dc.subjectPoisson-Schrödinger equationsen_US
dc.subjectFriedel oscillationsen_US
dc.subjectwork functionen_US
dc.title金屬電極的電子結構自洽運算zh_TW
dc.titleSelf-consistent calculation of the electronic structure of bimetal junctionsen_US
dc.typeThesisen_US
dc.contributor.department電子物理系所zh_TW
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