Ab initio study of the lattice dynamical and thermodynamic properties of SbXI (X= S, Se, Te) compounds

Özer, Tahsin; Çabuk, Süleyman

doi:10.1016/j.cocom.2018.e00320

Cited by 7 publications

(4 citation statements)

References 35 publications

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“…SbSeI crystal has two phases as antiferroelectric (T < 410 K) and paraelectric phase (PE) (T> 410 K) [9], all atoms are in the 4c Wyckoff position [10]. Structure of SbSeI compound at ambient pressure [8], [11] electronic structure [12]- [14] linear optical and electronic structure [15], mechanical, dynamic, thermodynamic properties [2], [16], [17] and electrical conductivity [3] were investigated. As potential optoelectronic materials, Ran et al (2018) studied antimony-based oxyhalides and chalcohalides [18].…”

Section: Introductionmentioning

confidence: 99%

SbSeI'nin Anizotropik Elastik Özelliklerine Basıncın Etkileri: DFT Hesaplaması

Özer

2023

International Journal of Advances in Engineering and Pure Sciences

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The mechanical and elastic properties of SbSeI compound under hydrostatic pressure of 0-40 kBar were investigated for the first time. Quantum Espresso software (QE) was used for all calculations. Elastic constants (Cij) were calculated using the ElaStic package distributed with the QE software and using the energy calculation method in this package. According to the elastic constants obtained, the SbSeI compound was found to be mechanically stable. The results obtained at ambient pressure were found to be in perfect agreement with the literature data. Mechanical properties (bulk modulus, shear modulus, Young's modulus, and Poisson’s ratio), anisotropy, linear compressibility, Debye temperatures, Vickers hardness, and minimum thermal conductivity of the SbSeI compound were calculated using these constants. As a result of the calculations, it was seen that the SbSeI compound is a soft (Vickers hardness < 10 GPa) and anisotropic material.

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Section: Introductionmentioning

confidence: 99%

SbSeI'nin Anizotropik Elastik Özelliklerine Basıncın Etkileri: DFT Hesaplaması

Özer

2023

International Journal of Advances in Engineering and Pure Sciences

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“…Thermodynamic studies of the antimony–sulfur system are also devoted to a considerable number of works [ 9 , 10 , 12 , 14 , 19 , 20 ], and they are summarized in monographs [ 21 , 22 , 23 ]. The authors of [ 11 , 24 ] in the studies of vapor compositions, with respect to antimony trisulfide, established the presence of SbS, S 2 , Sb 2 S 2 , Sb 2 S 2 , Sb 2 S 3 , Sb 2 S 4 , Sb 3 S 2 , Sb 3 S 3 , Sb 3 S 4 , Sb 3 S 4 , and Sb 4 S 5 molecules, as well as fragment ions of different compositions.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics of Formation and Liquid–Vapor Phase Transitions of Antimony Alloys with Selenium and Sulfur

Volodin,

Nitsenko,

Trebukhov

et al. 2023

Materials

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The authors conducted liquid solution studies of antimony with selenium and sulfur in order to provide information on the thermodynamic functions of the formation of these alloys. The studies are based on the vapor pressure values of the components, comprising the double partial systems of antimony with antimony chalcogenides (Sb2Se3 and Sb2S3) and antimony chalcogenides with chalcogens (Se and S). We calculated the thermodynamic functions of mixing (graphical dependencies) and evaporation (tabular data) based on the partial vapor pressure values of components, which are represented by temperature–concentration dependencies. Based on the partial pressure values of melt components, we calculated the boundaries of liquid and vapor coexistence fields at atmospheric pressure (101.3 kPa) and in a vacuum (0.9 kPa). We established the absence of the stratification region on the Sb2S3–S diagram due to the fact that, on state diagrams, the stratification region is indicated at temperatures above 530 °C, while the boiling point of liquid sulfur at an atmospheric pressure corresponds to 429 °C. Based on the position of the field boundaries (L + V) on the state diagrams, the separation of antimony alloys with selenium and sulfur via distillation into elements at atmospheric pressure is difficult due to the high boiling points of antimony-based alloys in a vacuum: Sb2Se3–Se melts require some number of condensate re-evaporation cycles.

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“…In the literature, there are only a few studies dealing with crystal structure of SbTeI and their results are quite different. This causes confusion, for example, when performing theoretical ab-initio calculations [10,[16][17][18]. Initially, it was announced that the structure may adopt the orthorhombic or even the lowest triclinic symmetry [19][20][21].…”

Section: Introductionmentioning

confidence: 99%

On the structure of SbTeI

Sereika

Žaltauskas

Varnagiris

et al. 2022

Journal of Applied Physics

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Antimony telluroiodide (SbTeI) is predicted to be a promising material in many technological applications based on theoretical simulations; however, the bulk structure solution remains elusive. We consolidate SbTeI belonging to the base-centered monoclinic lattice with a space group C 2/ m by combining single crystal x-ray diffraction and x-ray photoemission spectroscopy techniques. The atomic arrangement of the reported crystal structure is remarkable with one-dimensional double-chains forming two-dimensional blocks. In this structure, the Sb3+ ion is surrounded by Te2− and I−, which is distinguishable by an incomplete polyhedron resulting in 5s2 (Sb) lone pair electrons in the valence band. Manipulation of this material with pressure to induce novel structures and properties is highly anticipated.

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Ab initio study of the lattice dynamical and thermodynamic properties of SbXI (X= S, Se, Te) compounds

Cited by 7 publications

References 35 publications

SbSeI'nin Anizotropik Elastik Özelliklerine Basıncın Etkileri: DFT Hesaplaması

SbSeI'nin Anizotropik Elastik Özelliklerine Basıncın Etkileri: DFT Hesaplaması

Thermodynamics of Formation and Liquid–Vapor Phase Transitions of Antimony Alloys with Selenium and Sulfur

On the structure of SbTeI

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