Pressure-induced phase transition in wurtzite ZnS: An ab initio constant pressure study

Durandurdu, Murat

doi:10.1016/j.jpcs.2009.01.008

Cited by 34 publications

(24 citation statements)

References 37 publications

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“…Among them, ZnSe and CdSe which are members of the II-VI semiconductors are technologically important materials due to their direct and rather large gap. ZnSe compounds have cubic (zinc blende) structure [15,16], whereas CdSe compounds depending on the growth condition may have both zinc blende and wurtzite (hexagonal) structures at normal conditions. Theoretical studies indicate that CdSe compounds are stable in both zinc blende and wurtzite structures [17][18][19], we choose the zinc-blende phase, since it has fewer atoms in unit cell, and is therefore computationally easier to treat.…”

Section: Introductionmentioning

confidence: 99%

Physical Properties of the ZnxCd1-x Se Alloys: Ab-Initio Method

Ameri¹,

Fodil²,

Aoumeur-Benkabou³

et al. 2012

MSA

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The present work performs self-consistent ab initio full-potential linear muffin-tin orbital (FP-LMTO) method to study the structural and electronic properties of the ternary ZnxCd1-xSe alloy, based on density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the exchange-correlation potential calculation. The ground-state properties are determined for the bulk materials CdSe, ZnSe and their alloy in cubic phase. In particular, the lattice constant, bulk modulus, electronic band structures and effective mass. We mainly showed deviation of the lattice parameter and bulk modulus from Vegard’s law of our alloys. We also presented the microscopic origins of the gap bowing using the approach of Zunger et al. The results are compared with other theoretical calculations and experimental data and are in reasonable agreement

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Section: Introductionmentioning

confidence: 99%

Physical Properties of the ZnxCd1-x Se Alloys: Ab-Initio Method

Ameri¹,

Fodil²,

Aoumeur-Benkabou³

et al. 2012

MSA

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“…Ab initio simulation has unparalleled advantages in exploring information associated with unquenchable high-pressure phase transitions, and this technique has been widely applied to phase transitions of different types (e.g., Waghmare and Rabe 1997;Meng et al 2004;Iitaka et al 2004;Martinez and Durandurdua 2006;Durandurdua 2009aDurandurdua , 2009b. For the composition KAlSi 3 O 8 , three theoretical calculations have been carried out so far (Winkler et al 2002;Mookherjee and Steinle-Neumann 2009a;Caracas and Boffa Ballaran 2010).…”

Section: Introductionmentioning

confidence: 99%

A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8

Deng

Liu

Hong

et al. 2011

American Mineralogist

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The phase relation and structural evolution of Holl-I and Holl-II in the composition KAlSi 3 O 8 at 0 K have been investigated by the first-principles method up to 130 GPa. Holl-I and Holl-II are polymorphs of KAlSi 3 O 8 stable at low pressures and high pressures, respectively. The transition pressure is determined at ∼23(5) GPa, in agreement with recent experimental observations. All experimentally observed major changes associated with this phase transition such as the deviation of the γ-angle from 90°, splitting of the a-and b-axes, as well as its P-V evolution, are successfully simulated. By evaluating the effect of different Al/Si substitution mechanisms on the computing cell of Holl-I, we have found: (1) different Al/Si substitution mechanisms do not result in apparent difference in the minimized cohesive energies, suggesting a possible random distribution of Al and Si; (2) different Al/ Si substitution mechanisms lead to different powder X-ray diffraction features, which, compared to the experimentally observed powder X-ray diffraction data, implies that local non-random distribution of Al and Si exists to some extent in the Holl-I structure; and (3) the phase transition from Holl-I to Holl-II might be associated with a change in the distribution pattern of Al and Si in the structure. From the simulated compression data, we have derived K 0 = 174 GPa and V 0 = 244.82 Å 3 for Holl-I, and K 0 = 168 GPa and V 0 = 244.8 Å 3 for Holl-II (K 0 ′ fixed at 4). The larger K 0 of Holl-I is probably related to the more stable squared open tunnel delimited by the rigid tetragonal octahedral framework, which is gradually deformed by compression in Holl-II after the phase transition from Holl-I to Holl-II.

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“…ZnX compounds have cubic (zinc blende) structure [1][2][3], whereas CdX compounds depending on the growth condition may have both zinc blende and wurtzite (hexagonal) structures at normal conditions. Theoretical studies indicate that CdX compounds are stable in both zinc blende and wurtzite structures [2,[4][5][6][7][8], while experimental observations show that CdS and CdSe are stable in wurtzite structure and CdTe in zinc blende [9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

“…Theoretical studies indicate that CdX compounds are stable in both zinc blende and wurtzite structures [2,[4][5][6][7][8], while experimental observations show that CdS and CdSe are stable in wurtzite structure and CdTe in zinc blende [9][10][11][12]. These compounds have attracted much attention, because they have direct energy band gaps and are light emitters at normal conditions [1,2,[13][14][15][16]. Moreover they appear to be promising candidates for many technological applications [17], such as blue laser fabrication techniques, optoelectronic devices operating in the visible light range and in UV photodetectors and modulated hetero structures, light emitting diode, reflector, dielectric filter, optical switching devices, optical wave guides, high density optical memories, solar cells, photovoltaic cells [18], etc.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic and optical properties of ZnX and CdX compounds (X=Se, Te and S) under hydrostatic pressure

Nourbakhsh

2010

Journal of Alloys and Compounds

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Pressure-induced phase transition in wurtzite ZnS: An ab initio constant pressure study

Cited by 34 publications

References 37 publications

Physical Properties of the Zn<sub>x</sub>Cd<sub>1-x </sub>Se Alloys: Ab-Initio Method

Physical Properties of the Zn<sub>x</sub>Cd<sub>1-x </sub>Se Alloys: Ab-Initio Method

A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8

Structural, electronic and optical properties of ZnX and CdX compounds (X=Se, Te and S) under hydrostatic pressure

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Pressure-induced phase transition in wurtzite ZnS: An ab initio constant pressure study

Cited by 34 publications

References 37 publications

Physical Properties of the Zn&lt;sub&gt;x&lt;/sub&gt;Cd&lt;sub&gt;1-x &lt;/sub&gt;Se Alloys: Ab-Initio Method

Physical Properties of the Zn&lt;sub&gt;x&lt;/sub&gt;Cd&lt;sub&gt;1-x &lt;/sub&gt;Se Alloys: Ab-Initio Method

A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8

Structural, electronic and optical properties of ZnX and CdX compounds (X=Se, Te and S) under hydrostatic pressure

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Product

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Physical Properties of the Zn<sub>x</sub>Cd<sub>1-x </sub>Se Alloys: Ab-Initio Method

Physical Properties of the Zn<sub>x</sub>Cd<sub>1-x </sub>Se Alloys: Ab-Initio Method