First-principles calculations of strontium on Si(001)

Ashman, C.; Först, Clemens J.; Schwarz, K.; Blöchl, Peter E.

doi:10.1103/physrevb.69.075309

Cited by 68 publications

(96 citation statements)

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“…In this way electronic defects such as broken bonds can be identified. The interface involving silicon (Si) and strontium titanate (SrTiO 3 ) [37] is the example that has been recently studied [2,16]. It was found that a specific coverage of one half monolayer of Sr atoms will chemically saturate the silicon substrate (leaving no dangling bonds), as the left panel of Figure 13.…”

Section: Computational Design Of Semiconductor Interfacesmentioning

confidence: 97%

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Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Silva¹,

Först²,

et al. 2007

ESAIM: M2AN

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Abstract.Although the intellectual merits of computational modelling across various length and time scales are generally well accepted, good illustrative examples are often lacking. One way to begin appreciating the benefits of the multiscale approach is to first gain experience in probing complex physical phenomena at one scale at a time. Here we discuss materials modelling at two characteristic scales separately, the atomistic level where interactions are specified through classical potentials and the electronic level where interactions are treated quantum mechanically. The former is generally sufficient for dealing with mechanical deformation at large strain, whereas the latter is necessary for treating chemical reactions or electronic transport. We will discuss simulations of defect nucleation using molecular dynamics, the study of water-silica reactions using a tight-binding approach, the design of a semiconductor-oxide interface using density functional theory, and the analysis of conjugated polymer in molecular actuation using Hartree-Fock calculations. The diversity of the problems discussed notwithstanding, our intent is to lay the groundwork for future problems in materials research, a few will be mentioned, where modelling at the electronic and atomistic scales are needed in an integrated fashion. It is in these problems that the full potential of multiscale modelling can be realized.Mathematics Subject Classification. 74A25, 74A45, 74F25, 74M05, 81V55.

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Section: Computational Design Of Semiconductor Interfacesmentioning

confidence: 97%

“…Neither the chemically saturated interface nor the dependence of the insulating behavior on the stoichiometry at the interface could have been addressed using classical, interatomic potentials. Further discussions may be found in references [2,16,17]. …”

Section: Computational Design Of Semiconductor Interfacesmentioning

confidence: 99%

Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Silva¹,

Först²,

et al. 2007

ESAIM: M2AN

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“…The main reason why STO is not considered as a viable gate dielectric is that its electron injection barrier in the structures prepared so far is too small for transistor applications [4]. Nevertheless, ab-initio calculations [5,6] provide strong evidence that the band offset can be engineered to meet technological requirements. Besides perovskite oxides, films with fluorite derived structures are considered promising candidates for epitaxial high-k oxides on silicon [7,8].…”

mentioning

confidence: 99%

“…We have used a regular mesh corresponding to 36 k-points per (1 × 1) surface unit cell. Further details about the computational procedure can be found in our previous publications in this field [5,6,24,25].…”

mentioning

confidence: 99%

“…Thus, an AlO 2 terminated surface of LAO has a surplus of 1 2 electron per (1 × 1) unit cell. Let us now turn to silicon: Compared to the Si surface, the dangling bond states of the Si atoms at the interface to an oxide are shifted down, almost into the valence band of silicon due to the electrostatic attraction by nearby cations [5,24]. If the Fermi level is in the bandgap, these orbitals are filled and the silicon atoms have a negative charge.…”

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confidence: 99%

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Structural and Electronic Properties of the Interface between the High-kOxideLaAlO3and Si(001)

2005

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The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption structures on silicon. A phase diagram of the interface stability is calculated as a function of oxygen and Al chemical potentials. We find that an electronically saturated interface is obtained only if Al atoms substitute some of the interfacial Si atoms. These findings raise serious doubts whether LaAlO3 can be used as an epitaxial gate dielectric.

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Crystalline Oxides on Silicon

et al. 2010

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This review outlines developments in the growth of crystalline oxides on the ubiquitous silicon semiconductor platform. The overall goal of this endeavor is the integration of multifunctional complex oxides with advanced semiconductor technology. Oxide epitaxy in materials systems achieved through conventional deposition techniques is described first, followed by a description of the science and technology of using atomic layer-by-layer deposition with molecular beam epitaxy (MBE) to systematically construct the oxide-silicon interface. An interdisciplinary approach involving MBE, advanced real-space structural characterization, and first-principles theory has led to a detailed understanding of the process by which the interface between crystalline oxides and silicon forms, the resulting structure of the interface, and the link between structure and functionality. Potential applications in electronics and photonics are also discussed.

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First-principles calculations of strontium on Si(001)

Cited by 68 publications

References 50 publications

Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Multiscale Materials Modelling: Case Studies at the Atomistic and Electronic Structure Levels

Structural and Electronic Properties of the Interface between the High-kOxideLaAlO3and Si(001)

Crystalline Oxides on Silicon

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