Phonon instabilities leading to structural phase transition in YN and YP: A first-principles study

Azzi, S.; Zaoui, A.; Boublenza, H.; Messaoudi, I.S.; Ferhat, M.

doi:10.1016/j.jallcom.2013.11.007

Cited by 6 publications

(9 citation statements)

References 28 publications

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“…As indicated in Figure 4, the new peaks can almost be assigned based on the B2 phase, which is the most plausible phase identified by previous theoretical predictions. 4,[6][7][8][9]11 Although the calculated B1−B2 transition pressures (130−138 GPa) are not far from the transition pressure of the present experiments, the B2 structure cannot explain the peak appearing at about 2θ = 17°(Figure 4a). The similarity of peak positions and transition pressures close to those of B2 indicate distortions from the B2 structure (Figure 5a) as candidates for the post-B1 phase.…”

Section: ■ Results and Discussioncontrasting

confidence: 79%

“…The enthalpy crossover between B1 and B2 is located at 120 GPa, which accords with previous computational studies that reported 130−138 GPa as the transition pressure. 4,[6][7][8][9]11 The crossover between B1 and B10 is placed at 108 GPa, in advance of the B1−B2 transition. The enthalpy of B10 asymptotically approaches that of B2.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…According to these computations, the B1 to B2 transition pressure was estimated to be approximately 130−138 GPa. 4,[6][7][8][9]11 To date, however, a highpressure experimental study only has been reported for the lower pressure range, up to 55 GPa, and no phases other than the ambient phase (B1) were found. 1 A bulk modulus value of 209 GPa was calculated from these experimental data.…”

Section: ■ Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Dense Structure of Yttrium Nitride as a Post-Rock-Salt Phase: High-Pressure Experiments and Computations

Yusa

Fujihisa

2022

Inorg. Chem.

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The post-rock-salt (B1) phase in yttrium nitride was investigated under pressures above 100 GPa. The starting B1 phase was prepared by a direct elemental reaction between yttrium metal and supercritical nitrogen in a laser-heated diamond anvil cell. Compression of the resulting compound under nitrogen pressure revealed that the experimental bulk modulus was significantly lower than that reported for previous compression experiments but consistent with values predicted by theoretical calculations. The post-B1 phase transition started at 116 GPa and was almost completed at 170 GPa, with slow kinetics of conversion. In contrast to the likely transformation to B2 from B1, the phase was determined to be B10, which is identical to a high-pressure BaO structure. Theoretical enthalpy calculation demonstrated that a transition from B1 to B10 takes place at 108 GPa prior to the B2 transition. The present YN is the first non-4f-nitride compound reported to crystallize with a B10 structure.

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Section: ■ Results and Discussioncontrasting

confidence: 79%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Dense Structure of Yttrium Nitride as a Post-Rock-Salt Phase: High-Pressure Experiments and Computations

Yusa

Fujihisa

2022

Inorg. Chem.

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“…NaCl-type YP [57] is a metal at ambient pressure, having isolated P ion, and experiences structural transition under compression. [58,59] In contrast, more P-rich P2 1 /m-structured YP 5 [60] shows nonmetallic characteristics and has puckered phosphorus layers made up of P 12 rings. However, the study of high-pressure phase diagram, novel phosphorus bonding patterns, and superconductivity in YÀ P system remains open.…”

Section: Introductionmentioning

confidence: 99%

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Zhao

Yang

et al. 2021

Chemistry A European J

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Metal phosphides have triggered growing interest for their exotic structures and striking properties. Hence, within advanced structure search and first-principle calculations, several unprecedented YÀ P compounds (e. g., Y 3 P, Y 2 P, Y 3 P 2 , Y 2 P 3 , YP 2 , and YP 3 ) were identified under compression. Interestingly, as phosphorus content increases, P atoms exhibit diverse behaviors corresponding to standalone anion, dumbbell, zigzag chain, planar sheet, crossing chain-like network, buckled layer, three-dimensional framework, and wrinkled layer. Particularly, Fd-3m YP 2 can be viewed as assemblage of diamond-like Y structure and rare vertex-sharing tetrahedral P 4 units. Impressively, electron-phonon coupling (EPC) calculations elucidate that Pm-3m Y 3 P possesses the highest superconducting critical temperature T c of 10.2 K among binary transition metal phosphides. Remarkably, the EPC of Pm-3m Y 3 P mainly arises from the contribution of low-frequency soft phonon modes, whereas midfrequency phonon modes of Fd-3m YP 2 dominate. These results strengthen knowledge of metal phosphides and pave a way for seeking superconductive transition metal phosphides.

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“…The structure of YP is rock salt (B1), it is suggested that the transform from the rock salt (B1) to zinc Blende (B3) is not possible [38], which the possible ways to reach this structure is by alloying or doping. Therefore, combining InP with YP could result in either zinc blende or rock salt structures.…”

Section: Structural Propertiesmentioning

confidence: 99%

Investigation of the Optoelectronic and Photovoltaic Properties of Y_xIN_1-xP Alloys using First Principles Calculations

Talbi

Cherchab

Mir

et al. 2022

Annals of West University of Timisoara - Physics

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Structural stability, electronic, optical, and photovoltaic properties of pure and doped InP were evaluated by using first principles calculations via the density functional theory (DFT). The exchange-correlation potential is treated with generalized gradient approximation (GGA-PBE). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (TB-mBJ) is employed, because it gives very accurate results of the band gap in solids. Our results reveal that all compounds are energetically and mechanically stable. It is found that for Y concentrations less than 30%, the favored structure is a Zinc blende-like one, while for Y concentrations greater than 30%, the favored structure is a NaCl-like structure. The substitution of In by Y is found to be able to enlarge the direct bandgap of about 34% (from 1.43 eV to 2.17 eV) and confirms the semiconductor behavior for zinc blende stable structures. The absorption coefficient is reasonably exceeding 105 cm −for YxIn1-xP alloys in the case (x=0 and x=25%). The reflectivity shows less than 30% around the energy value of 2 eV and an efficiency of solar cell of 18% can be achieved for Y0.25In0.75P. Also, a thickness of L=1 μm is enough to confirm the experimental data. Regarding to the matching of lattice parameters (a mismatch < 4%) of InP and Y0.25In0.75P and the band gap energy difference made Y0.25In0.75P suitable for optoelectronic and photovoltaic devices in particularity as Tandem solar cells (Y0.25In0.75P/InP) and quantum well (Y0.25In0.75P/InP/Y0.25In0.75P) applications. In the absence of experimental works, our results can be useful for further studies.

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Phonon instabilities leading to structural phase transition in YN and YP: A first-principles study

Cited by 6 publications

References 28 publications

Dense Structure of Yttrium Nitride as a Post-Rock-Salt Phase: High-Pressure Experiments and Computations

Dense Structure of Yttrium Nitride as a Post-Rock-Salt Phase: High-Pressure Experiments and Computations

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Investigation of the Optoelectronic and Photovoltaic Properties of Y_xIN_1-xP Alloys using First Principles Calculations

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Phonon instabilities leading to structural phase transition in YN and YP: A first-principles study

Cited by 6 publications

References 28 publications

Dense Structure of Yttrium Nitride as a Post-Rock-Salt Phase: High-Pressure Experiments and Computations

Dense Structure of Yttrium Nitride as a Post-Rock-Salt Phase: High-Pressure Experiments and Computations

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Investigation of the Optoelectronic and Photovoltaic Properties of YxIN1-xP Alloys using First Principles Calculations

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Investigation of the Optoelectronic and Photovoltaic Properties of Y_xIN_1-xP Alloys using First Principles Calculations