A first principles investigation on the structural, phonon, elastic and thermodynamic properties of the Si0.5Sn0.5 cubic alloy

Zhang, Xudong; Ying, Caihong; Quan, Shanyu; Shi, Guimei; Li, Zhijie

doi:10.1016/j.ssc.2012.03.017

Cited by 7 publications

(5 citation statements)

References 38 publications

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“…To complete the model, the V rep (eq ) parameters are optimized using the ”Milonga” algorithm presented in our recent article, which uses the TANGO code with the aim of predicting relative formation energies of different compositions. As we did in our previous work, we build the training data set using compressions and expansions of the bulk structures of pure Si (mp-149), Sn (mp-117), and the metastable SiSn (mp-1009813) . The DFTB model obtained is able to reproduce the formation energy of the SiSn structure with a difference of only 0.0026 eV below the reference value calculated with DFT.…”

Section: Resultsmentioning

confidence: 99%

“…As we did in our previous work, we build the training data set using compressions and expansions of the bulk structures of pure Si (mp-149), Sn (mp-117), and the metastable SiSn (mp-1009813). 74 The DFTB model obtained is able to reproduce the formation energy of the SiSn structure with a difference of only 0.0026 eV below the reference value calculated with DFT.…”

Section: ■ Computational Methodsmentioning

confidence: 99%

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Diversity of Behavior after Collisions of Sn and Si Nanoparticles Found Using a New Density Functional Tight-Binding Method

Ruderman,

Oviedo,

Paz

et al. 2023

J. Phys. Chem. A

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We present a new approach to studying nanoparticle collisions using density functional based tight binding (DFTB). A novel DFTB parametrization has been developed to study the collision process of Sn and Si clusters (NPs) using molecular dynamics (MD). While bulk structures were used as training sets, we show that our model is able to accurately reproduce the cohesive energy of the nanoparticles using density functional theory (DFT) as a reference. A surprising variety of phenomena are revealed for the Si/Sn nanoparticle collisions, depending on the size and velocity of the collision: from core–shell structure formation to bounce-off phenomena.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Computational Methodsmentioning

confidence: 99%

Diversity of Behavior after Collisions of Sn and Si Nanoparticles Found Using a New Density Functional Tight-Binding Method

Ruderman,

Oviedo,

Paz

et al. 2023

J. Phys. Chem. A

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“…In order to solve this problem, more and more new phases of silicon and germanium with direct band gaps and better light absorption are studied [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 ]. In addition, the theme of new phases of Si-Ge alloys research [ 11 , 12 , 13 , 14 , 15 ] is of significant importance since new types of Si-Ge crystals are keys to the next generation devices. Si 1− x Ge x alloys have been studied a lot in recent years due to their applications in both the optoelectronics and microelectronics industry.…”

Section: Introductionmentioning

confidence: 99%

“…Si 1− x Ge x alloys have been studied a lot in recent years due to their applications in both the optoelectronics and microelectronics industry. Zhang et al [ 12 ] investigated the structural stability, dynamical, elastic and thermodynamic properties of Si–Ge, Si–Sn and Ge–Sn alloys in zinc blende structure by using first-principles calculations. The calculated cohesive energies and formation energies indicate that Si–Ge has the highest structural stability and Ge–Sn has the strongest alloying ability.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigations of Si-Ge Alloys in P42/ncm Phase: First-Principles Calculations

Liu

et al. 2017

Materials

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The structural, mechanical, anisotropic, electronic and thermal properties of Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase are investigated in this work. The calculations have been performed with an ultra-soft pseudopotential by using the generalized gradient approximation and local density approximation in the framework of density functional theory. The achieved results for the lattice constants and band gaps of P42/ncm-Si and P42/ncm-Ge in this research have good accordance with other results. The calculated elastic constants and elastic moduli of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase are better than that of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/mnm phase. The Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase exhibit varying degrees of mechanical anisotropic properties in Poisson’s ratio, shear modulus, Young’s modulus, and universal anisotropic index. The band structures of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase show that they are all indirect band gap semiconductors with band gap of 1.46 eV, 1.25 eV, 1.36 eV and 1.00 eV, respectively. In addition, we also found that the minimum thermal conductivity κmin of the Si, Si0.667Ge0.333, Si0.333Ge0.667 and Ge in P42/ncm phase exhibit different degrees of anisotropic properties in (001), (010), (100) and (0true1¯0) planes.

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“…The carbon-rich, silicon-rich, and germanium-rich binary compounds have also been investigated by using density functional theory methodology [13,14,15]. Two new phases of Si 8 C 4 and Si 4 C 8 with P 4 2 / nm symmetry were proposed by Zhang et al [15]; both Si 8 C 4 and Si 4 C 8 were proven to be dynamically and mechanically stable.…”

Section: Introductionmentioning

confidence: 99%

The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

et al. 2016

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A systematic investigation of structural, mechanical, anisotropic, and electronic properties of SiC2 and SiC4 at ambient pressure using the density functional theory with generalized gradient approximation is reported in this work. Mechanical properties, i.e., the elastic constants and elastic modulus, have been successfully obtained. The anisotropy calculations show that SiC2 and SiC4 are both anisotropic materials. The features in the electronic band structures of SiC2 and SiC4 are analyzed in detail. The biggest difference between SiC2 and SiC4 lies in the universal elastic anisotropy index and band gap. SiC2 has a small universal elastic anisotropy index value of 0.07, while SiC2 has a much larger universal elastic anisotropy index value of 0.21, indicating its considerable anisotropy compared with SiC2. Electronic structures of SiC2 and SiC4 are calculated by using hybrid functional HSE06. The calculated results show that SiC2 is an indirect band gap semiconductor, while SiC4 is a quasi-direct band gap semiconductor.

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A first principles investigation on the structural, phonon, elastic and thermodynamic properties of the Si0.5Sn0.5 cubic alloy

Cited by 7 publications

References 38 publications

Diversity of Behavior after Collisions of Sn and Si Nanoparticles Found Using a New Density Functional Tight-Binding Method

Diversity of Behavior after Collisions of Sn and Si Nanoparticles Found Using a New Density Functional Tight-Binding Method

Theoretical Investigations of Si-Ge Alloys in P42/ncm Phase: First-Principles Calculations

The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

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