Bonding and diffusion of Ba on a Si(001) reconstructed surface

Wang, Jun; Hallmark, Jerry; Marshall, D. S.; Ooms, W. J.; Ordejón, Pablo; Junquera, Javier; Sánchez‐Portal, Daniel; Artacho, Emilio; Soler, José M.

doi:10.1103/physrevb.60.4968

Cited by 40 publications

(24 citation statements)

References 21 publications

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“…6) when the Si motion is kinetically hindered. Similar to DFT results for Ba on Si [31], one finds for Sr on Si two stable binding sites, with the lower energy site being in the trough between dimer rows, with the Sr equally spaced between four Si dimers (see Fig. 2 for a side view, Fig.…”

Section: Review Of Key Experimentssupporting

confidence: 62%

“…7) [16,17,32]. While many features of the Sr-on-Si system can be explained via a purely ionic picture, this surface system actually has a significant covalent character in a manner similar to the previously studied Ba on Si system [31]. This covalence is seen by examining electronic densities of states projected on atomic orbitals [16,32] or Wannier functions [17].…”

Section: Chemistry Of Sr On Si (001)mentioning

confidence: 99%

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Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights

2012

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Crystalline metal oxides display a large number of physical functionalities such as ferroelectricity, magnetism, superconductivity, and Mott transitions. High quality heterostructures involving metal oxides and workhorse semiconductors such as silicon have the potential to open new directions in electronic device design that harness these degrees of freedom for computation or information storage. This review describes how first-principles theoretical modeling has informed current understanding of the growth mechanisms and resulting interfacial structures of crystalline, coherent, and epitaxial metal oxide thin films on semiconductors. Two overarching themes in this general area are addressed. First, the initial steps of oxide growth involve careful preparation of the semiconductor surface to guard against amorphous oxide formation and to create an ordered template for epitaxy. The methods by which this is achieved are reviewed, and possibilities for improving present processes to enable the epitaxial growth of a wider set of oxides are discussed. Second, once a heterointerface is created, the precise interfacial chemical composition and atomic structure is difficult to determine unambiguously from experiment or theory alone. The current understanding of the structure and properties of complex oxide/ semiconductor heterostructures is reviewed, and the main challenges to prediction-namely, (i) are these heterostructures in thermodynamic equilibrium or kinetically trapped, and (ii) how do the interfaces modify or couple to the degrees of freedom in the oxide?-are explored in detail for two metal oxide thin films on silicon. Finally, an outlook of where theoretical efforts in this field may be headed in the near future is provided.

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Section: Review Of Key Experimentssupporting

confidence: 62%

Section: Chemistry Of Sr On Si (001)mentioning

confidence: 99%

Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights

2012

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“…Therefore, studying the process of adsorption and growth of this silicide is important to a full understanding of the oxide formation. Wang et al [74] have used SIESTA to simulate the first stages of the deposition of Ba on Si(001). They studied the interaction between a Ba adatom and the reconstructed Si(001) surface at very low coverage.…”

Section: Absorption and Growth Of Ba On Si(001)mentioning

confidence: 99%

Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA

Ordejón

2000

phys. stat. sol. (b)

111

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“…Experimentally, crystalline SrTiO 3 thin films grown on Si͑100͒ have been demonstrated either with a Sr-silicide interface 11 or a Sr-silicate interface. 12 Interfacial structure models have been proposed based on Z-contrast transmission electron microscopy ͑TEM͒, 11 highresolution TEM ͑HRTEM͒ simulations, 13 total energy, 14 and ab initio density-functional-theory based thermodynamic calculations. 10 Apparently, the resulting interfacial structures between silicon and the over-grown oxide depend upon the details of deposition conditions and specific growth sequences used in the experiments.…”

mentioning

confidence: 99%

The interface of epitaxial SrTiO3 on silicon: in situ and ex situ studies

Liang

et al. 2003

Applied Physics Letters

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The formation of interfacial layers between silicon and the overgrown epitaxial SrTiO3 as a function of the growth temperature has been studied in detail using x-ray photoelectron spectroscopy and high-resolution transmission electron microscopy. Models for the chemical compositions and atomic bonding states have been established. With a good understanding of the mechanisms of the interfacial layer formations, the molecular-beam epitaxy growth process can be well controlled to form high-quality, single-crystalline oxide films, as well as a desired interface between the grown oxide and silicon substrate. The epitaxial relationship has been found to be SrTiO3 (001)∥Si(001), and SrTiO3 〈100〉∥Si〈110〉.

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Bonding and diffusion of Ba on a Si(001) reconstructed surface

Cited by 40 publications

References 21 publications

Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights

Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights

Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA

The interface of epitaxial SrTiO3 on silicon: in situ and ex situ studies

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