First-principles investigations on electronic, elastic and optical properties of XC (X=Si, Ge, and Sn) under high pressure

Hao, Aimin; Yang, Xiaocui; Wang, Xiaoming; Zhu, Yan; Liu, Xin; Liu, Riping

doi:10.1063/1.3478717

Cited by 91 publications

(62 citation statements)

References 27 publications

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“…It is noticed from the plot that our approach has predicted correctly the relative stability of competitive crystal structures, as the values of ∆G are positive. The magnitude of the discontinuity in volume at the transition pressure is obtained from the phase diagram and tabulated in table 2, which is in good agreement with those revealed from other theoretical [3] works for all the compounds.…”

Section: Resultssupporting

confidence: 75%

“…Further, we found that the P t of GeC is higher than that of SiC. Such an observation could be due to existence of the d-core states in Ge as compare to Si, results in an extra repulsion, which leads to a higher transition pressure [3]. The consistency between band structure calculations data and the present lattice model calculation is attributed to the formulated effective interionic potential which considers the various interactions.…”

Section: Resultssupporting

confidence: 72%

“…The stability of a particular structure is decided by the minima of Gibbs's free energy, G = U +PV -TS, U is internal energy, which at 0 K corresponds to the cohesive energy. S is the vibrational entropy at absolute temperature T, pressure P and volume V. The Gibbs's free energies G B3 (r) = U B3 (r) + 3.08Pr 3 for B3 phase and G B1 (r') = U B1 (r') + 2Pr' 3 for B1 phase become equal at the phase-transition pressure P and at zero temperature i. e., ∆G (= G B1 -G B3 ). Here, U B3 and U B1 represent cohesive energies for B3 and B1 phases, and are ),…”

Section: Theory and Methods Of Computationmentioning

confidence: 99%

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Pressure induced structural phase transition of XC (X = Si, Ge, Sn)

Kaurav¹,

Verma²,

Choudhary³

et al. 2012

J. Phys.: Conf. Ser.

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Abstract. An effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions from ZnS-type (B3) to NaCl-type (B1) in XC [X = Si, Ge, and Sn] compounds. The long range Coulomb, van der Waals (vdW) interaction and the shortrange repulsive interaction up to second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The vast volume discontinuity in pressure volume phase diagram identifies the structural phase transition from B3 to B1 structure.

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Section: Resultssupporting

confidence: 75%

Section: Resultssupporting

confidence: 72%

Section: Theory and Methods Of Computationmentioning

confidence: 99%

See 1 more Smart Citation

Pressure induced structural phase transition of XC (X = Si, Ge, Sn)

Kaurav¹,

Verma²,

Choudhary³

et al. 2012

J. Phys.: Conf. Ser.

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“…Among these, * Electronic address: mogulkoc@science.ankara.edu.tr monolayer honeycomb lattice of SnC (two dimensional binary compound of carbon and tin atom) shows planar structure where atoms are located on the same plane with indirect energy band gap between Γ and K high symmetry points with lower SOC according to stanene. Even there is no experimental work related this material, some theoretical calculations were devoted to electronic, elastic and optical properties of bulk [17,18] and monolayer [11,13,19] SnC. An indirect-direct band gap transition of SnC was predicted through adatom decoration [11] and applied strain [13] in the scheme of DFT.…”

Section: Introductionmentioning

confidence: 99%

First principle and tight-binding study of strained SnC

Moğulkoç

Modarresi

Moğulkoç

et al. 2017

Journal of Physics and Chemistry of Solids

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We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tightbinding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the DFT results as a reference point. We also examine the phonon spectra in the scheme of DFT, and analyze the bonding character by using Mulliken bond population. Moreover, we show that the band gap modulation and transition from indirect to direct band gap in the compressive strained SnC. The applied tensile strain reduces the band gap and eventually the semiconductor to semimetal transition occurs for 7.5% of tensile strain. In the framework of tight-binding model, the effect of spin-orbit coupling on energy spectrum are also discussed. We indicate that while tensile strain closes the band gap, spin-orbit gap is still present which is order of ∼ 40 meV at the Γ point. The substrate effect is modeled through a staggered sub-lattice potential in the tight-binding approximation. The optical properties of pristine and strained SnC are also examined in the DFT scheme. We present the modulation of real and imaginary parts of dielectric function under applied strain.

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“…These expressions have been widely used in previous first-principles calculations of the optical properties [21,[23][24][25][26][27][28][29][30].…”

Section: Computational Detailsmentioning

confidence: 99%