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
收藏
页码：57 / 63
页数：7
相关论文
共 50 条
  • [1] The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal
    Babuka, T.
    Gomonnai, O.O.
    Glukhov, K.E.
    Kharkhalis, L.Yu.
    Gomonnai, A.V.
    Makowska-Janusik, M.
    Fizika Nizkikh Temperatur, 2022, 48 (01): : 62 - 69
  • [2] Optical properties of TlInS2 layered crystal under pressure
    Gomonnai, O. O.
    Rosul, R. R.
    Guranich, P. P.
    Slivka, A. G.
    Roman, I. Yu
    Rigan, M. Yu
    HIGH PRESSURE RESEARCH, 2012, 32 (01) : 39 - 42
  • [3] Low temperature features of elastic moduli of layered TlInS2 crystal
    Gadzhiev, BR
    Seidov, MGY
    Abdurakhmanov, VR
    FIZIKA NIZKIKH TEMPERATUR, 1995, 21 (12): : 1241 - 1245
  • [4] ELASTIC PROPERTIES OF TLINS2 AND TLGASE2 LAYERED CRYSTALS
    SULEIMANOV, RA
    SEIDOV, MY
    SALAEV, FM
    FIZIKA TVERDOGO TELA, 1991, 33 (06): : 1797 - 1800
  • [5] Low temperature features of elastic moduli of layered TlInS2 crystal
    1600, (21):
  • [6] Pyroelectric properties and structural defects of a layered TlInS2 crystal doped with lanthanum
    M. -H. Yu. Seyidov
    A. P. Odrinskii
    R. A. Suleymanov
    E. Acar
    T. G. Mammadov
    V. B. Alieva
    Physics of the Solid State, 2014, 56 : 2028 - 2034
  • [7] Pyroelectric properties and structural defects of a layered TlInS2 crystal doped with lanthanum
    Seyidov, M. -H. Yu.
    Odrinskii, A. P.
    Suleymanov, R. A.
    Acar, E.
    Mammadov, T. G.
    Alieva, V. B.
    PHYSICS OF THE SOLID STATE, 2014, 56 (10) : 2028 - 2034
  • [8] Effect of deep native defects on ultrasound propagation in TlInS2 layered crystal
    Seyidov, MirHasan Yu.
    Suleymanov, Rauf A.
    Odrinsky, Andrei P.
    Kirbas, Cafer
    PHYSICA B-CONDENSED MATTER, 2016, 497 : 86 - 92
  • [9] MEMORY EFFECT IN LAYERED SEMICONDUCTOR TLINS2 WITH INCOMMENSURATE PHASE
    OZDEMIR, S
    SULEYMANOV, RA
    ALLAKHVERDIEV, KR
    MIKAILOV, FA
    CIVAN, E
    SOLID STATE COMMUNICATIONS, 1995, 96 (11) : 821 - 826
  • [10] Effect of the “negative chemical” pressure on the temperatures of phase transitions in the TlInS2 layered crystal
    M.- H. Yu. Seyidov
    R. A. Suleymanov
    F. Salehli
    Physics of the Solid State, 2009, 51 : 2513 - 2519
12345