Structural stabilities and electronic and elastic properties of CdO: A first-principles study

Feng, Wenxia; Cui, Shouxin; Hu, Haiquan; Zhang, Guiqing; Lv, Zengtao; Gong, Zizheng

doi:10.1002/pssb.201046098

Cited by 11 publications

(10 citation statements)

References 32 publications

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“…It is found that the static phase transition from the rocksalt phase to the CsCl phase of CdO occurs, respectively, at 76.12 and 65 GPa for the LDA and the GGA calculations. Our calculations are in good agreement with other first‐principles transition pressure range of 80–90 GPa and even with experimental results p t = 90.6 GPa.…”

Section: Resultssupporting

confidence: 91%

“…The phase transition from NaCl (B1)‐type to CsCl (B2)‐type was observed at pressure around 90.6 GPa . Total energy calculations in the framework of density functional theory predicted a B1–B2 phase transition at 89 , 85 , 83.1 , 86.6 , and 90.31 GPa . On the other hand, recent first‐principles pseudopotential calculations have addressed the mechanical stability of the rocksalt phase of CdO.…”

Section: Introductionmentioning

confidence: 99%

“…On the other hand, recent first‐principles pseudopotential calculations have addressed the mechanical stability of the rocksalt phase of CdO. Feng et al found that the elastic constant C 44 decreases with pressure reaching a zero value at about 119 GPa, and hence indicating that the B1 phase CdO should be unstable at pressures higher than 119 GPa.…”

Section: Introductionmentioning

confidence: 99%

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Pressure-induced instability in CdO

Aïdouni

Zaoui

Ferhat

2014

Phys. Status Solidi B

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The lattice dynamics of rocksalt CdO is studied as a function of pressure using density-functional linear-response theory. The predicted static phase-transition pressure from rocksalt (B1) to CsCl (B2) structures is 76.12 GPa. Analysis of the phonon calculations suggests that the pressure-induced instabilities at p ¼ 78.26 GPa of the transverse acoustic (TA) modes in a large portion of the Brillouin zone are responsible for the phase transition from B1 ! B2 phases of CdO. Moreover, the calculated partial phonon density of states at the precursor phase transition of p ¼ 70 GPa reveals strong reduction of the longitudinal acoustic Cd-like modes and the existence of a large peak related to the longitudinal optic O-like mode.

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Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Pressure-induced instability in CdO

Aïdouni

Zaoui

Ferhat

2014

Phys. Status Solidi B

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“…In recent past years, several theoretical studies on pressure-dependent physical properties and elastic constants of CdO compound have also been published [4][5][6][7][8]. Peng et al [4,5] have studied the structural stability and the pressure-dependent elastic constants of both NaCl-type and CsCl-type phases using Plane-Wave PseudoPotential (PW-PP) method.…”

Section: Introductionmentioning

confidence: 99%

Mechanical and Thermal Behavior of Semiconducting Cadmium Oxide at High-Pressure

Bioud,

Benchiheub

2024

Annals of West University of Timisoara - Physics

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The effect of high pressures on the mechanical and thermal properties up to phase transition pressure for cubic rock-salt cadmium oxide (CdO) semiconducting compound is presented in this research. The calculations are based on the equation of state (EOS) parameters measured at ambient conditions reported in the literature. The approach used here was previously applied successfully for other materials. Our study shows that the parameters reflect the rigidity of the semiconductor and the melting temperature increases with increasing pressure, while some other parameters decrease gradually for our material of interest. A comparative analysis of some quantities for CdO compound under high pressure was done. Similar behaviors were observed in the literature for particular materials with particular structures. Furthermore, we calculated both the fracture toughness and the fracture surface energy, which are at around 1.23 MPa.m1/2 and 5.14 J.m−2, respectively.

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“…Inspired by this experiment, in this work we chose the interesting sodalite cage cluster Cd 12 O 12 as the building block to construct the possible metastable CdO polymorphs with promising application in photoelectronics. Moreover, the motivation of our work is also based on the fact that there are scarce studies about CdO polymorphs, especially about the low-density phases. − …”

Section: Introductionmentioning

confidence: 99%

Cluster-Assembled Semiconductor CdO Polymorph with Good Ductility, High Carrier Mobility, and Promising Optical Properties

et al. 2018

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Recently, the magic cluster Cd 12 O 12 with cagelike structure has been experimentally synthesized, which is expected to serve as building blocks of desirable new materials. On the basis of the cluster-assembled bottom-up approach, herein, we construct four kinds of stable low-density CdO polymorphs (i.e., SOD, LTA, FAU, and EMT), which are energetically more stable than the high-pressure B2-CdO phase. In the framework, the cage structure of the building block Cd 12 O 12 is well preserved for all of these new phases. Our calculations show that the SOD phase with the lowest energy is mechanically, dynamically, and thermally stable (at least to 500 K). Remarkably, the SOD is a very ductile (77 GPa bulk modulus) semiconductor with a direct band gap of 1.57 eV. This optimal gap makes the SOD a promising photovoltaic material, which would have a large absorption in the visible light region. Furthermore, the calculations of transport properties from the deform potential approximation reveal that the SOD phase has not only lower effective mass but also higher electron-dominated mobility (up to 9.6 × 10 3 cm 2 V −1 s −1 ) with respect to that of the conventional CdO phases. These results highlight a bottom-up way to obtain the desired optoelectronic materials with the cluster serving as building blocks.

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Structural stabilities and electronic and elastic properties of CdO: A first-principles study

Cited by 11 publications

References 32 publications

Pressure-induced instability in CdO

Pressure-induced instability in CdO

Mechanical and Thermal Behavior of Semiconducting Cadmium Oxide at High-Pressure

Cluster-Assembled Semiconductor CdO Polymorph with Good Ductility, High Carrier Mobility, and Promising Optical Properties

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