Structural model for the GeO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>/Ge interface: A first-principles study

Saito, Shoji; Ono, Tomoya

doi:10.1103/physrevb.84.085319

Cited by 8 publications

(11 citation statements)

References 35 publications

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“…12 Therefore, a detailed understanding of the electronic and structural properties of oxide/Ge interfaces is fundamental to identify a suitable strategy for the passivation of Ge surfaces and several authors reported on the subject. 16,[19][20][21] In this work, a comparison of the field effect induced by charge accumulation during x-ray irradiation in HfO 2 /Si and HfO 2 /Ge heterostructures is presented with the aim to elucidate different interface charge balances by a non-conventional spectroscopic approach. The time evolution of the photoelectron core levels in HfO 2 /Ge heterostructure is correlated with the peculiar properties of Ge surface providing a clear description of the electronic structure rearrangement in the oxide/ semiconductor heterojunction when introducing excess of positive charges in the HfO 2 film by x-ray irradiation.…”

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confidence: 99%

Electronic properties at the oxide interface with silicon and germanium through x-ray induced oxide charging

Perego¹,

Molle²,

Seguini³

2012

Appl. Phys. Lett.

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confidence: 99%

Electronic properties at the oxide interface with silicon and germanium through x-ray induced oxide charging

Perego¹,

Molle²,

Seguini³

2012

Appl. Phys. Lett.

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“…) is the self-energy term defined on the left-(right-)electrode surface and can be calculated by using the continued-fraction equation; for the details of the derivation of Eqs. (40) and (41) and the computation of the self-energy terms, see Refs. 10 and 18.…”

Section: B Crystalline Electrodesmentioning

confidence: 99%

“…One of the present authors (T.O.) has performed several investigations on Ge-GeO 2 interfaces [40][41][42]. In recent work, the relationship between atomic configurations and electronic structures of (001)Si-SiO 2 and (001)Ge-GeO 2 models with Fig.…”

Section: Applicationsmentioning

confidence: 99%

First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation

et al. 2015

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We develop a first-principles electron-transport simulator based on the Lippmann-Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space-based LS (grid LS) method, the ratio expression technique for the scattering wave functions and the Green's function elements of the reference system is employed to avoid numerical collapse. Furthermore, we present analytical expressions and/or prominent calculation procedures for the retarded Green's function, which are utilized in the grid LS approach. In order to demonstrate the performance of the grid LS method, we simulate the electron-transport properties of the semiconductor-oxide interfaces sandwiched between semi-infinite jellium electrodes. The results confirm that the leakage current through the (001)Si-SiO 2 model becomes much larger when the dangling-bond state is induced by a defect in the oxygen layer, while that through the (001)Ge-GeO 2 model is insensitive to the dangling bond state.

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“…Ge and GeO 2 , is used in previous literature. 64 Fig . 2 shows the case of Mg(1010)/MgH 2 (210) interface.…”

Section: Elastic Effectmentioning

confidence: 99%

Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation

et al. 2014

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We have theoretically investigated the modeling and the structural stabilities of various Mg/MgH2 interfaces, i.e. Mg($10\bar 10$101¯0)/MgH2(210), Mg(0001)/MgH2(101) and Mg($10\bar 10$101¯0)/MgH2(101), and provided illuminating insights into Mg/MgH2 interface. Specifically, the main factors, which impact the interfacial energies, are fully considered, including surface energies of two phases, mutual lattice constants of interface model, and relative position of two phases. The surface energies of Mg and MgH2, on the one hand, are found to be greatly impacting the interfacial energies, reflected by the lowest interfacial energy of Mg(0001)/MgH2(101) which is comprised of two lowest energy surfaces. On the other hand, it is demonstrated that the mutual lattice constants and the relative position of two phases lead to variations of interfacial energies, thus influencing the interface stabilities dramatically. Moreover, the Mg-H bonding at interface is found to be the determinant of Mg/MgH2 interface stability. Lastly, interfacial and strain effects on defect formations are also studied, both of which are highly facilitating the defect formations. Our results provide a detailed insight into Mg/MgH2 interface structures and the corresponding stabilities.

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Structural model for the GeO2/Ge interface: A first-principles study

Cited by 8 publications

References 35 publications

Electronic properties at the oxide interface with silicon and germanium through x-ray induced oxide charging

Electronic properties at the oxide interface with silicon and germanium through x-ray induced oxide charging

First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation

Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation

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