The ideal commensurate value of Sc and the superconducting phase under high pressure

Tsuppayakorn‐aek, Prutthipong; Luo, Wei; Pungtrakoon, Wirunti; Chuenkingkeaw, Kittana; Kaewmaraya, Thanayut; Ahuja, Rajeev; Bovornratanaraks, Thiti

doi:10.1063/1.5047251

Cited by 26 publications

(30 citation statements)

References 28 publications

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“…The possibility of finding an electron in the neighboring space of HfO 2 can be measured by the electron localization function (ELF) [41], as reported in Figure 2, where the structure of HfO 2 is presented as shown in Figure 2 (a). The tendency of ELF in HfO 2 is described by the uniform distribution of electron gas with the same density [31,32,42,43,44,45,46]. For the P4/nmm structure, the calculated ELF reveals a set of chemical bonding at the pressure of 150 GPa.…”

Section: Resultsmentioning

confidence: 92%

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Semiconducting phase of hafnium dioxide under high pressure: a theoretical studied by quasi-particle GW calculations

Bovornratanaraks¹,

Ahuja²,

Tsuppayakorn‐aek³

2021

Preprint

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The phase stability of the hafnium dioxide compounds HfO2, a novelmaterial with a wide range of application due to its versatility and biocompatibility,is predicted to be achievable by using evolutionary technique, based on first-principlescalculations. Herein, the candidate structure of HfO2 is revealed to adopt a tetragonalstructure under high-pressure phase with P4/nmm space group. This evidentlyconfirms the stability of the HfO2 structures, since the decomposition into thecomponent elements under pressure does not occur until the pressure is at least200GPa. Moreover, phonon calculations can confirm that the P4/nmm structure isdynamically stable. The P4/nmm structure is mainly attributed to the semiconductingproperty within using the Perdew{Burke{Ernzerhof, the modified Becke-Johnsonexchange potential in combination with the generalized gradient approximations, andthe quasi-particle GW approximation, respectively. Our calculation manifests that theP4/nmm structure likely to be metal above 200GPa, arising particularly from GWapproximation. The remarkable results of this work provide more understanding ofthe high-pressure structure for designing metal-oxide-based semiconducting materials.

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Section: Resultsmentioning

confidence: 92%

“…It should be noted that our calculations were performed at a temperature of 0 K, indicating that the enthalpy can confirm a phase stability under high pressure. [30,31,32,33,34,35,36,37] This is due to the fact that there is no entropy contribution. As a result, the relationship between pure elements Hf and O displayed the formation of HfO 2 .…”

Section: Resultsmentioning

confidence: 99%

Semiconducting phase of hafnium dioxide under high pressure: a theoretical studied by quasi-particle GW calculations

Bovornratanaraks¹,

Ahuja²,

Tsuppayakorn‐aek³

2021

Preprint

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“…We further determined the electron localization function (ELF) and the projected crystal orbital Hamilton populations (pCOHP) method 40 , as previously demonstrated on several materials 33 – 35 , 41 , 42 , of Nb(Se S ) . Here, a uniform electron gas of the same density describes the characteristics of the chemical bonding.…”

Section: Resultsmentioning

confidence: 99%

Effect of substitution on the superconducting phase of transition metal dichalcogenide Nb(Se$$_{x}$$S$$_{1-x}$$)$$_{2}$$ van der Waals layered structure

Tsuppayakorn‐aek

Pluengphon

Phansuke

et al. 2021

Sci Rep

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By means of first-principles cluster expansion, anisotropic superconductivity in the transition metal dichalcogenide Nb(Se$$_{x}$$ x S$$_{1-x}$$ 1 - x )$$_{2}$$ 2 forming a van der Waals (vdW) layered structure is observed theoretically. We show that the Nb(Se$$_{0.5}$$ 0.5 S$$_{0.5}$$ 0.5 )$$_{2}$$ 2 vdW-layered structure exhibits minimum ground-state energy. The Pnnm structure is more thermodynamically stable when compared to the 2H–NbSe$$_{2}$$ 2 and 2H–NbS$$_{2}$$ 2 structures. The characteristics of its phonon dispersions confirm its dynamical stability. According to electronic properties, i.e., electronic band structure, density of states, and Fermi surface indicate metallicity of Nb(Se$$_{0.5}$$ 0.5 S$$_{0.5}$$ 0.5 )$$_{2}$$ 2 . The corresponding superconductivity is then investigated through the Eliashberg spectral function, which gives rise to a superconducting transition temperature of 14.5 K. This proposes a remarkable improvement of superconductivity in this transition metal dichalcogenide.

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“…This because AIRSS technique is one of the most powerful tools for structure predictions, and it is suitable for this particular job in elemental metal. 10,[18][19][20][21] For example, the AIRSS technique has been performed to predict the HG structure of aluminum at extreme pressure. 18 According to explanation of detail of the HG structure from introduction section, the similarity of structural behaviour in the same column elements as in AEM led to an accurate prediction of the HG structure in transition metal (figure 2).…”

Section: Resultsmentioning

confidence: 99%

Existence of yttrium allotrope with incommensurate host-guest structure at moderate pressure: First evidence from computational approach

Tsuppayakorn‐aek

Bovornratanaraks²,

Luo

et al. 2021

Preprint

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We predict an allotrope of yttrium with an incommensurate host-guest structure by using ab initio random structure searching technique, based on first-principles calculation. Along with, we propose a set analogous commensurate supercells, which is incommensurate ratio (c H /c G), by approximating the different the number of guest atoms in channels in along c axis of the host structure. Herein, our results show that c H /c G = 5/4 is energetically stable. Subsequently, an incommensurate host-guest structure is found to be thermodynamically and dynamically stable within harmonic level. The hybridization of spd explains the stability of the host-guest structure under high pressure conditions. The distributions of electrons between the host and guest atoms are indicated strong and weak electron localization of spd bonds. This findings suggest that the host-guest structure is more likely to be achieved experimentally in this metallic element at moderate pressure.

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The ideal commensurate value of Sc and the superconducting phase under high pressure

Cited by 26 publications

References 28 publications

Semiconducting phase of hafnium dioxide under high pressure: a theoretical studied by quasi-particle GW calculations

Semiconducting phase of hafnium dioxide under high pressure: a theoretical studied by quasi-particle GW calculations

Effect of substitution on the superconducting phase of transition metal dichalcogenide Nb(Se$$_{x}$$S$$_{1-x}$$)$$_{2}$$ van der Waals layered structure

Existence of yttrium allotrope with incommensurate host-guest structure at moderate pressure: First evidence from computational approach

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