Phase stability and elastic properties of CuGaSe2 under high pressure

Pluengphon, Prayoonsak; Bovornratanaraks, Thiti

doi:10.1016/j.ssc.2015.05.019

Cited by 14 publications

(5 citation statements)

References 32 publications

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“…The reason can be considered by the spectral function (α 2 F)(Figure 8). The contribution of the α 2 F shown that the I4 1 /acd structure is higher than those of the Im-3 m structure around middle frequency regime (6)(7)(8)(9)(10)(11)(12)(13). Now, it is worth to note that the I4 1 /acd structure hold the metallic state at 300 GPa.…”

Section: Arsenicmentioning

confidence: 87%

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Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

Bovornratanaraks¹,

Tsuppayakorn‐aek²

2022

Density Functional Theory - Recent Advances, New Perspectives and Applications

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The relation between thermodynamically stable and electronic structure preparation is one of the fundamental questions in physics, geophysics and chemistry. Since the discovery of the novel structure, this has remained as one of the main questions regarding the very foundation of elemental metals. Needless to say this has also bearings on extreme conditions physics, where again the relation between structure and performance is of direct interest. Crystal structures have been mainly at ambient conditions, i.e. at room temperature and ambient pressure. Nevertheless it was realized early that there is also a fundamental relation between volume and structure, and that this dependence could be most fruitfully studied by means of high pressure experimental techniques. From a theoretical point of view this is an ideal type of experiment, since only the volume is changed, which is a very clean variation of the external conditions. Therefore, at least in principle, the theoretical approach remains the same irrespective of the high pressure loading of the experimental sample. Theoretical modeling is needed to explain the measured data on the pressure volume relationships in crystal structures. Among those physical properties manifested itself under high pressure, superconductivity has emerged as a prominent property affected by pressure. Several candidate structure of materials are explored by ab initio random structure searching (AIRSS). This has been carried out in combination with density functional theory (DFT). The remarkable solution of AIRSS is possible to expect a superconductivity under high pressure. This chapter provide a systematically review of the structural prediction and superconductivity in elemental metals, i.e. lithium, strontium, scandium, arsenic.

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Section: Arsenicmentioning

confidence: 87%

“…High pressure physics is important for structural phase transitions in materials [8][9][10][11][12][13][14][15][16][17][18]. Regarding a crystal structure of materials under high pressure, it can enhance electronic properties of materials [19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

Bovornratanaraks¹,

Tsuppayakorn‐aek²

2022

Density Functional Theory - Recent Advances, New Perspectives and Applications

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“…It is clear in AgInTe 2 , CuInSe 2 , and CuGaSe 2 under high pressure that there is an identical transformation pathway: I4̅ 2 d → cd-B1 → cd-Cmcm. 1,2,24,25 The cd-B2 structure was proposed to be the high-pressure phase beyond the cd-Cmcm phase in AgInTe 2 . However, AgGaTe 2 could not explicitly address the transformation pathway because of the complexity of X-ray diffraction (XRD) peaks through the pressure range.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Therefore, it is worth understanding the behavior of crystal structure evolution under compression. It is clear in AgInTe 2 , CuInSe 2 , and CuGaSe 2 under high pressure that there is an identical transformation pathway: I 4̅ 2 d → cd-B1 → cd- Cmcm . ,,, The cd-B2 structure was proposed to be the high-pressure phase beyond the cd- Cmcm phase in AgInTe 2 . However, AgGaTe 2 could not explicitly address the transformation pathway because of the complexity of X-ray diffraction (XRD) peaks through the pressure range. − It was reported that a phase transition occurred at about 3–4 GPa, and the first high-pressure phase was assigned to be semiconducting face-centered cubic (space group was not reported) and P 4̅ (cd-B3 structure). , Furthermore, Mori et al.…”

Section: Introductionmentioning

confidence: 99%

High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe₂: Ab Initio Evolutionary Structural Searching

et al. 2022

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We have used systematic ab initio evolutionary structural searching to uncover the high-pressure transformation pathway of a promising thermoelectric material, AgGaTe2. The global structures of the ternary Ag–Ga–Te system have been predicted up to 100 GPa. The known chalcopyrite phase at ambient pressure is validated by the searching method. The B3-like structure with the space group (s.g.) of P4̅m 2 exhibits a metastable one at a low-pressure range. The first structural phase transition is calculated at about 4 GPa, processing the I4̅2 d phase to a B1-like phase (s.g. Pmma). Other predicted structures, Pmn21 and Pm phases, are potentially coexisting phases up to 30 GPa because of the slightly different enthalpy. This finding reasonably explains the ambiguous results in the previous experiments. The high-pressure phase beyond 30 GPa is proposed to be a short-range alloy of bcc-Te and B2-AgGa rather than a cation-disordered B2-like phase. The band gap of the I4̅2 d phase is increased with increasing pressure, while the metastable P4̅m 2 phase is a narrow band gap semiconductor. The electron–phonon coupling of the metallic phases of ternary IB-IIIA-VIA2 compounds is derived for the first time in AgGaTe2. They exhibit superconductors with a maximum T c of 2.4 K in the Pmma phase at 6 GPa. The findings of this work not only provide a clear explanation of the high-pressure transformation pathway of AgGaTe2 but also suggest promising electronic properties guiding further applications, especially in a thermometric device, of this material under high pressure.

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“…Researches have been conducted on the structure, electronic and optical properties under uniaxial and biaxial strains [23][24][25] . Some researchers even studied the phase stability, electronic properties and chemical bonds of CuIn(Al,Ga)Se2 under high isotropic pressure by DFT 26 . It was found that materials underwent a phase transition that could even lead to nonsemiconductor materials, as with CuGaSe2 for which covalent bonds are strengthened.…”

Section: Introductionmentioning

confidence: 99%

A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn_1−xAl_xSe₂

2019

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Phase stability and elastic properties of CuGaSe2 under high pressure

Cited by 14 publications

References 32 publications

Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe₂: Ab Initio Evolutionary Structural Searching

A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn_1−xAl_xSe₂

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Phase stability and elastic properties of CuGaSe2 under high pressure

Cited by 14 publications

References 32 publications

Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe2: Ab Initio Evolutionary Structural Searching

A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn1−xAlxSe2

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High-Pressure Structural Transformation Pathway and Electronic Properties of AgGaTe₂: Ab Initio Evolutionary Structural Searching

A DFT study of the electronic, optical and topological properties of free and biaxially strained CuIn_1−xAl_xSe₂