Structure of liquid GaSb at pressures up to 20 GPa

Hattori, Takanori; Tsuji, Kazuhiko; Taga, Naohito; Takasugi, Yukinobu; Mori, Teizaburo

doi:10.1103/physrevb.68.224106

Cited by 32 publications

(35 citation statements)

References 44 publications

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“…4͒ and in other liquid systems that exhibit a change in the shape of the S͑q͒ profile. 5 In the case of caesium a similar densification and change in the coordination number has been observed experimentally in the solid phase in the same pressure range. 6,7 Several numerical studies have been also performed even if none of them have shown the appropriate details 8 and/or the right phase transition sequence 9-11 until recently.…”

Section: Introductionmentioning

confidence: 56%

Ab initiosimulations in liquid caesium at high pressure and temperature

Falconi

Ackland

2006

Phys. Rev. B

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The structure of liquid caesium undergoes a sharp change at around 4 GPa from a simple liquid to a low-coordination complex structure. This mirrors a similar change in the crystal structure at this pressure. Here, we show that both changes are accurately described in good agreement with experiment by density functional theory calculations, which shed light on the nature of the liquid structure and its electronic origins. Analysis of the wave function character shows s-d hybridization, but not s-d transfer, in both solid and liquid at the pressure of the complex Cs-III phase. This implies that a nearly free electron picture is more appropriate than one based on the atomic orbitals. The similarity of s-d hybridization in crystal and liquid phases indicates that hybridization is a general consequence of densification, rather than being induced by a particular crystal structure. The free-electron picture predicts that stable structures will have diffraction peaks associated with the Fermi vector, and this is borne out by comparison with experiment.

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Section: Introductionmentioning

confidence: 56%

Ab initiosimulations in liquid caesium at high pressure and temperature

Falconi

Ackland

2006

Phys. Rev. B

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“…At low pressures the SQ profiles are typical for a simple liquid which we have modeled as a system of hard spheres (HS) using the Percus-Yevick equation [11][12][13]. In such a liquid, it is known empirically that the height of the first peak in SQ is between 2.5 and 3.0; that there are no shoulders on the high-Q side of this first peak; and that the ratio between the positions of the first and second peaks (Q 2 =Q 1 ) is 1:8 [14]. Our l-Cs profiles satisfy all three of these criteria up to 3.9 GPa and are in excellent agreement with the SQ data of Tsuji et al [6].…”

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confidence: 99%

X-ray Diffraction Study of Liquid Cs up to 9.8 GPa

et al. 2005

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We describe an x-ray diffraction study of liquid Cs at high pressure and temperature conducted in order to characterize the structural changes associated with the complex melting curve and phase transitions observed in the solid phases. At 3.9 GPa we observe a discontinuity in the density of the liquid accompanied by a decrease in the coordination number from about 12 to 8, which marks a change to a nonsimple liquid. The specific volume of liquid Cs, combined with structural analysis of the diffraction data, strongly suggest the existence of dsp(3) electronic hybridization above 3.9 GPa, similar to that reported on compression in the crystalline phase.

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“…For N GaGa , its rising trend is similar to N SbSb in the range of 5.4-19. 4 GPa, but in the range of 1.8-5.4 GPa, it is nearly invariable. Obviously, the rising rate of N SbSb is larger than that of N GaGa in the range of 1.8-10.0 GPa.…”

Section: Structural Propertiesmentioning

confidence: 91%

“…The recent experimental results indicated that the local structure of liquid Si exhibits abruptly changes under pressure within the relatively small interval, 2 while the local structure of liquid Ge exhibits gradually changes with increasing pressure in a wide region. 3 Recently, Hattori et al [4][5][6] systemically studied the structure changes of the liquid III-V compounds ͑liquid GaSb, liquid InSb, and liquid InAs͒ under pressure, and suggested that they show different pressure dependences from those in the crystalline phase.…”

Section: Introductionmentioning

confidence: 99%

Structure change of liquid GaSb under pressure: An ab initio molecular-dynamics simulation

Gu¹,

Qin

Bian

et al. 2006

The Journal of Chemical Physics

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We have performed ab initio molecular-dynamics simulation of liquid GaSb (l-GaSb) up to 20.0 GPa. The calculated structure factors are consistent with the recent experimental results, and the partial structure parameters show that the structure of l-GaSb under pressure contracts nonuniformly. In the whole calculated pressure region, the contraction of l-GaSb can be divided into three substages: 1.8-5.4, 5.4-10.0, and 10.0-20.0 GPa. It is further confirmed by analyzing the bond-angle distributions of Ga-Ga-Ga and Sb-Sb-Sb that the rearrangement of Sb atoms under pressure plays a crucial role in the structure change of l-GaSb.

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Structure of liquid GaSb at pressures up to 20 GPa

Cited by 32 publications

References 44 publications

Ab initiosimulations in liquid caesium at high pressure and temperature

Ab initiosimulations in liquid caesium at high pressure and temperature

X-ray Diffraction Study of Liquid Cs up to 9.8 GPa

Structure change of liquid GaSb under pressure: An ab initio molecular-dynamics simulation

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