Ab initio study of Ti3Si0.5Ge0.5C2 under pressure

Orellana, Walter; Gutiérrez, Gonzalo; Menéndez-Proupín, E.; Rogan, José; García, Gabriela; Manoun, Bouchaib; Saxena, Surendra K.

doi:10.1016/j.jpcs.2006.05.013

Cited by 5 publications

(1 citation statement)

References 26 publications

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“…Therefore, the oxidation state of oxidized Ge in configuration I should be a little higher than that of Ge + . The bond length between Ge 3 and Ti 12 atoms is ∼2.70 Å (listed in Table ), which is very close (2.17% lower) to the experimental Ti–Ge bond length in bulk TiGeSb (2.76 Å) and equal to the computed value in the bulk Ti 3 Si 0.5 Ge 0.5 C 2 . Consequently, the state of Ge 3 atom in configuration I could be regarded as typical GeTi.…”

Section: Resultssupporting

confidence: 75%

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

Wang

Lefèbvre

2011

J. Phys. Chem. C

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The initial stages of germanium (Ge) adsorption and heteroepitaxial growth on the SrTiO3 (001) surface have been investigated with first-principles calculations. Our results reveal that the 2 × 1 DL TiO2 reconstruction plays a major role in the Ge chemisorption. This surface reconstruction involves a charge transfer between Ti and O atoms at the surface that locally increases the attractiveness for Ge nucleation. The calculated charge transfer is in good agreement with the core level shift observed by soft X-ray photoemission spectroscopy. Moreover, our potential-energy surface calculations for Ge adatoms on the SrTiO3 (001) 2 × 1 DL TiO2 surface show that the surface diffusions of Ge atoms are highly anisotropic. Ge adatoms are easy to jump from other sites to the most stable site nearby the floating oxygen with energy barriers <0.45 eV. Therefore, the Ge adsorption configuration around surface floating oxygen atom, a particularity of this surface, is identified as the nucleation center of the further Ge (111) growth. A route for a bidimensional (111)-oriented growth of Ge on STO(001) surface has been identified and confirmed by the X-ray photoemission spectroscopy experiment results. These findings help us to understand how the 2 × 1 DL TiO2 reconstruction can be the starting point for the growth of (111)-oriented Ge on STO(001).

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Section: Resultssupporting

confidence: 75%

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

Wang

Lefèbvre

2011

J. Phys. Chem. C

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First-principles investigation of pressure-induced changes in structural and electronic properties of Y 2C3 superconductor

Liu

Lü

et al. 2007

Solid State Communications

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First-principles studies on Ti3Si0.5Ge0.5C2 under pressure

Feng

Cui

et al. 2011

Solid State Communications

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Ab initio study of Ti3Si0.5Ge0.5C2 under pressure

Cited by 5 publications

References 26 publications

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

First-principles investigation of pressure-induced changes in structural and electronic properties of Y 2C3 superconductor

First-principles studies on Ti3Si0.5Ge0.5C2 under pressure

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Ab initio study of Ti3Si0.5Ge0.5C2 under pressure

Cited by 5 publications

References 26 publications

Germanium Adsorption and Initial Growth on SrTiO3(001) Surface: A First-Principles Investigation

Germanium Adsorption and Initial Growth on SrTiO3(001) Surface: A First-Principles Investigation

First-principles investigation of pressure-induced changes in structural and electronic properties of Y 2C3 superconductor

First-principles studies on Ti3Si0.5Ge0.5C2 under pressure

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Product

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Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation