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

共 50 条

[41] Structural and elastic properties of MgS via first-principle calculations
Guo, Yun-Dong
Yang, Ze-Jin
Gao, Qing-He
Dai, Wei
PHYSICA B-CONDENSED MATTER, 2008, 403 (13-16) : 2367 - 2371
[42] First-principle calculations of the structural and elastic properties of titanium nanowires
Chibisov, A. N.
Chibisova, M. A.
MATERIALS LETTERS, 2015, 141 : 333 - 335
[43] First-Principle Calculations for Transition Phase and Elastic Properties of SrS
CHENG Yan~(1
Communications in Theoretical Physics, 2008, 49 (06) : 1611 - 1614
[44] First-principle calculations for transition phase and elastic properties of SrS
Cheng Yan
Lu Lai-Yu
Jia Ou-He
Gou Qing-Quan
COMMUNICATIONS IN THEORETICAL PHYSICS, 2008, 49 (06) : 1611 - 1614
[45] First-principle study of magnetic, elastic and thermal properties of full Heusler Co2MnSi
Amari, S.
Mebsout, R.
Mecabih, S.
Abbar, B.
Bouhafs, B.
INTERMETALLICS, 2014, 44 : 26 - 30
[46] First-principle study of phonon, elastic and thermodynamic properties of HfSi2 under high pressure
Sun, Jin-Fang
Han, Yu-Long
Yao, Xing-Xing
HIGH TEMPERATURES-HIGH PRESSURES, 2022, 51 (03) : 233 - 243
[47] First-principle investigation of the elastic and plastic properties of the bismuthene: Effect of the external electric field
Jafari, M.
Ansari, R.
Rouhi, S.
SUPERLATTICES AND MICROSTRUCTURES, 2020, 140
[48] First-principle study on the chromium doping effect on the crystal structure of metallic VO2
Pan, M
Zhong, HM
Wang, SW
Li, ZF
Chen, XS
Lu, W
CHEMICAL PHYSICS LETTERS, 2004, 398 (4-6) : 304 - 307
[49] Elastic and electronic properties of MnTi2O4 under pressure: A first-principle study
Zhang, T.
Lv, Z. L.
Cheng, Y.
Chen, X. R.
Ji, G. F.
COMPUTATIONAL MATERIALS SCIENCE, 2014, 84 : 156 - 162
[50] Magnetic properties of CrSb: A first-principle study
Kahal, L.
Zaoui, A.
Ferhat, M.
JOURNAL OF APPLIED PHYSICS, 2007, 101 (09)

← 1 2 3 4 5 →