Structural, electronic, and optical properties of strained<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mi mathvariant="normal">−</mml:mi><mml:mi mathvariant="italic">x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ge</mml:mi></mm

Theodorou, G.; Kelires, P. C.; Tserbak, C.

doi:10.1103/physrevb.50.18355

Cited by 47 publications

(24 citation statements)

References 23 publications

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“…Figure 4 compares the present predictions of ⌬a͑x͒ with previous experimental, 56 previous DFT, 50 and empirical results. 57 The predicted changes of ⌬a͑x͒ are in excellent agreement with the previous experimental results of Dismukes et al 56 ͑see Fig. 4͒.…”

Section: B Stability Of E Centerssupporting

confidence: 88%

“…The small differences observed with the previous DFT study of Venezuela et al 50 in which a similar SQS approach was employed are due to the local-density approximation ͑LDA͒ used in that study compared to GGA used here. The empirical tight-binding study of Theodorou et al 57 severely underestimated ⌬a͑x͒ and indicates the limitations of such techniques to adequately describe the properties of Si 1−x Ge x random alloys.…”

Section: B Stability Of E Centersmentioning

confidence: 99%

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Nonlinear stability ofEcenters inSi1−xGex: Electronic structure calculations

et al. 2008

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Electronic structure calculations are used to investigate the binding energies of defect pairs composed of lattice vacancies and phosphorus or arsenic atoms ͑E centers͒ in silicon-germanium alloys. To describe the local environment surrounding the E center we have generated special quasirandom structures that represent random silicon-germanium alloys. It is predicted that the stability of E centers does not vary linearly with the composition of the silicon-germanium alloy. Interestingly, we predict that the nonlinear behavior does not depend on the donor atom of the E center but only on the host lattice. The impact on diffusion properties is discussed in view of recent experimental and theoretical results.

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Section: B Stability Of E Centerssupporting

confidence: 88%

Section: B Stability Of E Centersmentioning

confidence: 99%

Nonlinear stability ofEcenters inSi1−xGex: Electronic structure calculations

et al. 2008

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“…As found by other authors this is an indirect gap semiconductor with transition along the ∆ line of the ISTBZ. Within LMTO Schmid and coworkers found a value of 1.22eV at 087∆ [12], Theodorou and coworkers found 0.82eV within a tight-binding approach at 0.85∆ [13], while Remediakis and Kaxiras found 1.20 − 1.24eV [14]. In the present case we find a DFT-LDA minimum gap along ∆ of 0.55 eV.…”

Section: Electron Excitation and Optical Propertiessupporting

confidence: 62%

Electronic and Optical Properties of SiGe alloys within first-principles schemes

Cappellini¹,

Satta²,

Palummo

et al. 2004

MRS Proc.

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We present first-principles calculated electronic and optical properties of some SiGe alloys. The ground-state, electronic excitations and optical properties have been calculated with Ge and Si atoms arranged in different ways among the sites of a diamond-type lattice. For the ground state a DFT-LDA scheme and for the electronic excitations a DFT-GW approach have been respectively used. For the optical properties the DFT-LDA-RPA scheme has been applied for alloys going in composition from Si(100%) to Ge(100%) : obtained results have been compared with existing experimental and theoretical data. For the noticeable Si(50%)Ge(50%) alloy also two-particle effects have been evaluated using the Bethe-Salpeter equation.

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“…1,3 Although the structure and defect processes in diamondtype random alloys such as Si 1−x Ge x have received considerable attention, the structure of Sn 1−x Ge x has not, so far, been investigated in detail. [4][5][6][7][8] Previous density functional theory ͑DFT͒ studies were confined to predicting the structure of ordered Sn 1−x Ge x alloys. 9 Here we adopt the so-called special quasirandom structure ͑SQS͒ approach 10 to mimic the statistics of random Sn 1−x Ge x alloys at compositions x = 0.875, 0.75, and 0.625, respectively ͑see Fig.…”

mentioning

confidence: 99%

“…According to this definition a positive value of ⌬a͑x͒ corresponds to a negative bowing of the lattice parameter. 5 and DFT studies 6 based on the local density approximation ͑LDA͒. In Fig.…”

mentioning

confidence: 99%