The first-principle study of substitutional impurities' effect on elastic properties of TlInS2 layered crystal

被引：0

作者：

Babuka, T. ^{[1
]}

Gomonnai, O. O. ^{[2
]}

Glukhov, K. E. ^{[1
]}

Kharkhalis, L. Yu. ^{[1
]}

Gomonnai, A. V. ^{[2
,3
]}

Makowska-Janusik, M. ^{[4
]}

机构：

[1] Uzhgorod Natl Univ, Inst Phys & Chem Solid State, Uzhgorod, Ukraine

[2] Uzhgorod Natl Univ, Uzhgorod, Ukraine

[3] NASU, Inst Electron Phys, Uzhgorod, Ukraine

[4] Jan Dlugosz Univ Czestochowa, Fac Sci & Technol, Czestochowa, Poland

来源：

LOW TEMPERATURE PHYSICS | 2022年 / 48卷 / 01期

关键词：

first-principles calculations; dispersion correction; elastic properties; vibrational properties; RAMAN-SCATTERING SPECTRA; OPTICAL PHONONS; COMPOSITIONAL DEPENDENCE; TEMPERATURE-DEPENDENCE; DIELECTRIC-PROPERTIES; HYDROSTATIC-PRESSURE; PHASE-TRANSITIONS; MODE FREQUENCIES; LATTICE-DYNAMICS; MIXED-CRYSTALS;

D O I：

10.1063/10.0008965

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The elastic and vibrational properties of the TIInS2 and TlIn(S0.75Se0.25)(2) crystals were first calculated applying DFT/PBE method augmented by dispersion correction (DFT/PBE-D). The elastic constants C-ij, bulk modulus B, Young's modulus E, shear modulus G, Poisson's ratio sigma, and coefficient B/G were calculated for the studied crystals. The phonon energy dispersion curves and partial densities of the phonon states for the TIInS2 and TlIn(S0.75Se0.25)(2) were also calculated. The obtained data are comparable with the experimental results. Anomalies occurring in the phonon energies observed for the TlIn(S0.75Se0.25)(2) crystal were explained. Published under an exclusive license by AIP Publishing.

引用

页码：57 / 63

页数：7

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