Ab initio study of structural, elastic, and electronic properties of Mo3.46B12 under high pressure

León-Flores, J.; Romero, M.; Rosas, J.L.; Escamilla, R.

doi:10.1140/epjb/e2018-90669-3

Cited by 7 publications

(4 citation statements)

References 37 publications

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“…7d). 59,61 Besides, from the calculated Poisson ratio (v) which tells us if the material is metallic (0.33), ionic-covalent (between 0.2 and 0.3) or strongly covalent (less than 0.15), 63,64 it is possible to observe a change from ionic-covalent to strongly covalent as layers are added to the TiSe 2 (001)−1 × 1 system (Fig. 7c); for the lithiated (001)−4 × 4 systems was found that all exhibit an ionic-covalent behaviour (Fig.…”

Section: Resultsmentioning

confidence: 99%

“…The 2D Young's modulus (in-plane stiffness) for the strains along the [100] and [010] directions are [58][59][60] : The Pugh relation (G/B) and Poisson's ratio (v) were calculated from the Bulk (B) and Shear (G) modulus and elastic constants (C ij ). The Poisson's ratio and the Vickers hardness (H v ) can be obtained using the formula 55,[61][62][63] :…”

Section: Model and Calculation Schemementioning

confidence: 99%

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A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe₂ Multilayers for Energy Storage

Antonio

Cervantes

Rosas-Huerta

et al. 2021

J. Electrochem. Soc.

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In this work, the electronic and mechanical properties of bulk TiSe2 were studied, and the effects of confinement on the compound, into mono-, bi-, and tri-layered systems, on the electronic and mechanical properties using DFT-based calculations within the Generalized Gradient Approximation (GGA) using Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional. Lithium atoms were placed at different adsorption sites of the TiSe2 monolayer to study the consequences on the electronic and mechanical properties and to identify the most favourable adsorption site for Li in the TiSe2 systems. Mono -, bi-, and tri-layered systems have associated a metallic behaviour, similar to the bulk material. Young’s modulus for mono-, bi-, and tri-layered systems show similar behaviour to the bulk case. On the other hand, monolayers with Li are metallic when Li atoms are placed at the surface; and this behaviour could be favourable to facilitate electronic transport by the monolayer. Finally, the mechanical properties analysis supported that the better adsorption sites are those labelled as Top and Hollow.

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Section: Resultsmentioning

confidence: 99%

Section: Model and Calculation Schemementioning

confidence: 99%

A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe₂ Multilayers for Energy Storage

Antonio

Cervantes

Rosas-Huerta

et al. 2021

J. Electrochem. Soc.

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“…Poisson ratio (n) and Cauchy pressure terms [6,9] were calculated from the elastic constants. > > is followed in the interval of pressure from zero to 30 GPa, indicating that the bonding strength along the [001] direction is stronger than those along [100] and [010]; however, for pressure values above 50 GPa, it is observed that C C , 11 22 < suggesting that the bonding strength changes in both related directions.…”

Section: ⎞ ⎠mentioning

confidence: 99%

“…Boron-based materials have received particular attention because of their interesting physical properties as high hardness materials with potential applications such as scratching, polishing and cutting tools [1,2]. In transition metal-boron materials such as ReB 2 , MoB 3 , WB 3 , TaB 3 , OsB 2 or MnB 4 ; their hardness behavior is understood by the sigma bonding interaction between boron atoms (s and p orbitals) and the electronic density distribution of the transition metal (d orbital population) where a typical threshold in hardness occurs due to the presence of ionic and metallic contributions between boron and metal transition atoms [1][2][3][4][5][6][7][8][9]. When boron is bonded with nitrogen, it forms the cubic boron nitride phase (c-BN), one of the hardest materials.…”

Section: Introductionmentioning

confidence: 99%

Structural, mechanical and optoelectronic properties of B₆X (X = Se, S) chalcogenides under hydrostatic pressure

et al. 2023

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Structural, mechanical and optoelectronic properties of B6Se and B6S chalcogenides under hydrostatic pressure were studied by the HSE06 hybrid functional in the DFT approach. The calculation results show that both materials preserve a high hardness behavior with a slight decrease of around 11% in the Vickers hardness, from zero to 100 GPa of external hydrostatic pressure. The electronic band structures show that B6Se and B6S chalcogenides have a semiconductor behavior with an electronic bandgap of 3.89 eV and 3.77 eV at zero GPa, respectively; this decreases 30% when 100 GPa of external pressure is applied. The optoelectronic properties evidence the possible modulation of the electronic band gap by the appliance of pressure as well as the refractive index in the visible region from n(ω)=2.8 to n(ω)=4.4 while the absorption coefficient suggest the potential applicability of both chalcogenides under extreme pressure conditions as UV sensors in an interval from 7.5 eV to 30 eV

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Effects of the phase transition on the structural, mechanical, electronic and vibrational properties of the CaSnO3 perovskite: Study under hydrostatic pressure

Antonio

Muñoz

Rosas-Huerta

et al. 2022

Journal of Physics and Chemistry of Solids

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Ab initio study of structural, elastic, and electronic properties of Mo3.46B12 under high pressure

Cited by 7 publications

References 37 publications

A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe₂ Multilayers for Energy Storage

A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe₂ Multilayers for Energy Storage

Structural, mechanical and optoelectronic properties of B₆X (X = Se, S) chalcogenides under hydrostatic pressure

Effects of the phase transition on the structural, mechanical, electronic and vibrational properties of the CaSnO3 perovskite: Study under hydrostatic pressure

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Ab initio study of structural, elastic, and electronic properties of Mo3.46B12 under high pressure

Cited by 7 publications

References 37 publications

A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe2 Multilayers for Energy Storage

A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe2 Multilayers for Energy Storage

Structural, mechanical and optoelectronic properties of B6X (X = Se, S) chalcogenides under hydrostatic pressure

Effects of the phase transition on the structural, mechanical, electronic and vibrational properties of the CaSnO3 perovskite: Study under hydrostatic pressure

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A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe₂ Multilayers for Energy Storage

A First-Principles Investigation on the Electronic and Mechanical Properties of 1T TiSe₂ Multilayers for Energy Storage

Structural, mechanical and optoelectronic properties of B₆X (X = Se, S) chalcogenides under hydrostatic pressure