Compression behavior of CdS and BP up to 68 GPa

Suzuki, Toshihiro; Yagi, T.; Akimoto, Syun‐iti; Kawamura, Takahiro; Toyoda, Shunsuke; Endo, S.

doi:10.1063/1.332032

Cited by 77 publications

(37 citation statements)

References 11 publications

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“…In both systems, the RS phase is found to become unstable relative to other highpressure phases [8,9] at about 60 and 27 GPa, respectively. Here, we will focus on the stability of the Cmcm phase of the above two systems, and on the stability of the Pmmn phase of CdS.…”

Section: Methods Of Calculationmentioning

confidence: 99%

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High‐pressure stability and structural properties of CdS and CdSe

Benkhettou¹,

Rached

Soudini

et al. 2003

Physica Status Solidi (b)

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The structural phase transformations of CdS and CdSe under high pressure are studied by using the local approximation to the density functional theory, and the one-electron equations are solved by means of the full-potential linear muffin-tin-orbital method FP-LMTO. CdS and CdSe are found to have nearly similar structural systematics under high pressure. In CdS, the Pmmn phase is predicted after the rocksalt structure, and in CdSe the Cmcm structure is thermodynamically stable after the rocksalt structure. We also find a thermodynamic stability range for the CsCl phase of CdSe. The structural properties of the zincblende, wurtzite, rocksalt, Pmmn, and Cmcm phases are presented.

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Section: Methods Of Calculationmentioning

confidence: 99%

“…It was reported that the NaCl phase of CdS transforms to an orthorhombic structure with space group Pmmn [8,9], and that it was found to be stable up to at least 68 GPa, CdS has a NaCl → Cmcm transition at high pressure (up to 60 GPa). Nelmes and McMahon [8] carried out an…”

Section: Introductionmentioning

confidence: 99%

High‐pressure stability and structural properties of CdS and CdSe

Benkhettou¹,

Rached

Soudini

et al. 2003

Physica Status Solidi (b)

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“…In both materials the low-pressure wur phases are known to transform at about 2 GPa (Edwards and Drickamer, 1961) to an (indirect band-gap) semiconducting NaCl phase (Mariano and Warekois, 1963;Rooymans, 1963). There are two reports of an additional transition in CdS at about 50 GPa to an orthorhombic phase (CdS-III), which appears to be a siteordered distortion of the NaCl phase and for which the low-temperature KCN-type structure with space group Pmmn (according to Suzuki et al, 1983) and the Cmcm structure (according to Nelmes and McMahon, 1998) have both been proposed. For CdSe, Nelmes and McMahon (1998) find a continuous transition to a siteordered Cmcm structure at about 27 GPa and some evidence of a further (unresolved) distortion at about 36 GPa.…”

Section: Cds and Cdsementioning

confidence: 99%

“…Observations: ( †) Believed to consist of a distortion of the NaCl structure for which both the Pmmn space group (Suzuki et al, 1983) and the Cmcm structure Observations: A transition from Cmcm to an unresolved phase has been reported at 42 GPa .…”

Section: E Site-disordered Phasesmentioning

confidence: 99%

High-pressure phases of group-IV, III–V, and II–VI compounds

et al. 2003

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Advances in the accuracy and efficiency of first-principles electronic structure calculations have allowed detailed studies of the energetics of materials under high pressures. At the same time, improvements in the resolution of powder x-ray diffraction experiments and more sophisticated methods of data analysis have revealed the existence of many new and unexpected high-pressure phases. The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group-IIIA-VA and IIB-VIA compounds. Here the authors review the currently known structures and high-pressure behavior of these materials and the theoretical work that has been done on them. The capabilities of modern first-principles methods are illustrated by a full comparison with the experimental data. CONTENTS

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“…A series of lattice constants a are set to obtain the total energy E and the corresponding primitive cell volume V , and then the obtained E-V data are fitted to the Birch-Murnaghan equation of state [33]. The obtained equilibrium lattice parameters a and c, bulk modulus B 0 and its pressure derivation B 0 at P = 0 and T = 0 are listed in Table II, together with the available experimental [35][36][37] and other theoretical [13,16,38] data. Compared with the experimental data, our LDA calculations underestimate lattice constants a by −1.21% (WZ), −0.72% (ZB), −1.51% (RS), respectively.…”

Section: Crystallographic Structure Of Cds At Ground Statementioning

confidence: 99%

High-Pressure Phase Transitions and Thermodynamic Behaviors of Cadmium Sulfide

Tan

2011

Acta Phys. Pol. A

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The pressure-induced phase transitions of cadmium sulfide semiconductor in both zinc-blende and wurtzite structures are investigated by ab initio plane-wave pseudopotential density functional theory with the local density approximation. On the basis of the fourth-order Birch-Murnaghan equation of state, the phase transition pressures Pt are determined by the enthalpy criterion. It is found that the phase transitions occur at pressure of 2.57 GPa (zinc blende-rocksalt structure) and 2.60 GPa (wurtzite-rocksalt structure), respectively. The equilibrium structural parameters, elastic constants, and phase transition pressures are calculated and compared with the experimental data available and other theoretical results. According to linear-response approach, the thermodynamic properties such as the free energy, enthalpy, entropy, and heat capacity are also obtained successfully from the phonon density of state.PACS: 71.15.Mb, 65.40.−b IntroductionAs a group IIB-VIA semiconductor, cadmium sulfide has gained wide recognition because of its outstanding optical-electronic properties [1][2][3][4][5][6][7] and polymorphic structural transformations [8][9][10][11][12][13][14][15][16]. It has a direct band gap of 2.4 eV that lends itself to many applications in light detectors, forming quantum dots, and passivating the surfaces of other materials [1]. Owing to the thermal stability and the colour in yellow, it can form pigments in colors ranging from deep red to yellow with the addition of CdTe et al. [2]. At ambient conditions, CdS exists as hexagonal greenockite (wurtzite structure (WZ)) or cubic hawleyite (zincblende structure (ZB)). In this paper, we investigate the structures of WZ with space group P 63mc ZB with space group F -43m and rocksalt structure (RS) with space group F m-3m.The electronic properties of CdS have been of considerable investigation by both theories [3,4,7] and experiments [5,6]. Zakharov et al.[3] calculated quasiparticle band structures of CdS using the GW approximation for self-energy operator and obtained satisfactory agreement in comparison with experiments. Using the first-principles orthogonalized linear-combination-of--atomic orbitals method, Xu and Ching [4] calculated the energy gap of 2.02 eV, which is in reasonable agreement with experimental values of 2.4 eV [5] and 2.58 eV [6]. Wei et al. studied the structure stability and carrier localization of CdS in both ZB-and WZ-structures by band--structure calculations [7]. They found that the band gap and the valence-band maximum of WZ-CdS are larger

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Compression behavior of CdS and BP up to 68 GPa

Cited by 77 publications

References 11 publications

High‐pressure stability and structural properties of CdS and CdSe

High‐pressure stability and structural properties of CdS and CdSe

High-pressure phases of group-IV, III–V, and II–VI compounds

High-Pressure Phase Transitions and Thermodynamic Behaviors of Cadmium Sulfide

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