Stable monolayer of the RuO<sub>2</sub> structure by the Peierls distortion

Ersan, Fatih; Özaydın, H. D.; Aktürk, Olcay Üzengi

doi:10.1080/14786435.2018.1538576

Cited by 19 publications

(12 citation statements)

References 51 publications

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“…The technical parameters are similar to those used in the recent studies of phase stability in layered systems. 31,32 The optimized atomic positions for T-phase and lattice parameters a = b = 3.31 Å and c = 6.20 Å are in good agreement with experiment 33 . In particular, the corresponding interlayer distance in bulk VSe 2 is 3.04 Å.…”

Section: Computational Methods and Modelsupporting

confidence: 77%

“…These combination of the packages is widely used for studying of vibrational properties in similar systems. 31 For such calculations we used 3 × 3 × 1 supercell to obtain sets of forces and mesh grids: 10 × 10 × 1 for monolayer and 6 × 6 × 6 for bulk. Both H and T phases in nonmagnetic and ferromagnetic configurations were considered.…”

Section: Phonon Dispersionmentioning

confidence: 99%

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Structural phase transitions in VSe₂: energetics, electronic structure and magnetism

Pushkarev

Mazurenko

Boukhvalov

2019

Phys. Chem. Chem. Phys.

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First principles calculations of magnetic and electronic properties of VSe 2 describing the transition between two structural phases (H,T) were performed. Results of the calculations evidence rather low energy barrier ( 0.60 eV for monolayer) for transition between the phases. The energy required for the deviation of Se atom or whole layer of selenium atoms on a small angle up to 10 • from initial positions is also rather low, 0.32 and 0.19 eV/Se, respectively. The changes in band structure of VSe 2 caused by these motions of Se atoms should be taken into account for analysis of the experimental data. Simulations of the strain effects suggest that the experimentally observed T phase of VSe 2 monolayer is the ground state due a substrate-induced strain. Calculations of the difference in total energies of ferromagnetic and antiferromagnetic configurations evidence that the ferromagnetic configuration is the ground state of the system for all stable and intermediate atomic structures. Calculated phonon dispersions suggest visible influence of magnetic configurations on vibrational properties. arXiv:1909.11134v2 [cond-mat.str-el]

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Section: Computational Methods and Modelsupporting

confidence: 77%

Section: Phonon Dispersionmentioning

confidence: 99%

Structural phase transitions in VSe₂: energetics, electronic structure and magnetism

Pushkarev

Mazurenko

Boukhvalov

2019

Phys. Chem. Chem. Phys.

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“…[1][2][3][4][5][6] Motivated by the synthesis of graphene and its extraordinary properties, [4][5][6] researchers have focused on predicting and synthesizing 2D allotropes of other elements and compounds. On the theoretical front, these efforts led to the prediction of 2D allotropes of group-IV elements, group IV, III-V, and II-VI compounds, [7][8][9][10][11][12][13][14][15] silicon dioxides, 16 transition metal dioxides 17,18 and dichalcogenides, 17,[19][20][21][22] monochalcogenides, [23][24][25] and alkali-earth metal hydroxides. 26,27 It was shown that these 2D materials display diverse electronic, optical, and magnetic properties for a wide range of technological applications, such as optoelectronics, spintronics, catalysts, chemical and biological sensors, supercapacitors, solar cells, nanotribology, [28][29][30] hydrogen production, and lithium or sodium ion batteries.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional pnictogens: A review of recent progresses and future research directions

Ersan

Kecik

Özçelik

et al. 2019

Applied Physics Reviews

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160

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Soon after the synthesis of two-dimensional (2D) ultrathin black phosphorus and fabrication of field effect transistors thereof, theoretical studies have predicted that other group-VA elements (or pnictogens), N, As, Sb, and Bi can also form stable, single-layer (SL) structures. These were nitrogene in a buckled honeycomb structure, arsenene, antimonene, and bismuthene in a buckled honeycomb, as well as washboard and square-octagon structures with unusual mechanical, electronic, and optical properties. Subsequently, theoretical studies are followed by experimental efforts that aim at synthesizing these novel 2D materials. Currently, research on 2D pnictogens has been a rapidly growing field revealing exciting properties, which offers diverse applications in flexible electronics, spintronics, thermoelectrics, and sensors. This review presents an evaluation of the previous experimental and theoretical studies until 2019, in order to provide input for further research attempts in this field. To this end, we first reviewed 2D, SL structures of group-VA elements predicted by theoretical studies with an emphasis placed on their dynamical and thermal stabilities, which are crucial for their use in a device. The mechanical, electronic, magnetic, and optical properties of the stable structures and their nanoribbons are analyzed by examining the effect of external factors, such as strain, electric field, and substrates. The effect of vacancy defects and functionalization by chemical doping through adatom adsorption on the fundamental properties of pnictogens has been a critical subject. Interlayer interactions in bilayer and multilayer structures, their stability, and tuning their physical properties by vertical stacking geometries are also discussed. Finally, our review is concluded by highlighting new research directions and future perspectives on the challenges in this emerging field.

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“…This relaxed structure with a 3 × 3 period can thus be regarded as dynamically stable. In fact, the structural transition has been discussed for 2D transition-metal dichalcogenides and the stable phases via Peierls distortions have also been observed in several 2D materials. − Furthermore, we carried out ab initio molecular dynamics simulations for fully hydrogenated Ca 2 N. Figure shows the time evolution of its free energy at 325 K. From a snapshot at 10 ps (the inset in Figure ), we learn that the structure remains intact without bond breaking, indicating that the fully hydrogenated monolayer Ca 2 N is also thermodynamically stable at room temperature.…”

Section: Resultsmentioning

confidence: 74%

Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca₂N by Hydrogenation

Qiu

Zhang

et al. 2019

J. Phys. Chem. C

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The electride materials with free-electron gas have attracted intensive attention both experimentally and theoretically. Here, we demonstrate the effective modulation of the electronic and magnetic properties of monolayer electride Ca 2 N by hydrogenation based on first-principles calculations. The adsorption of hydrogen atoms can drive the pristine monolayer Ca 2 N from a nonmagnetic (NM) metal to a NM semiconductor in the semihydrogenation condition (one-sided coverage) and further to a ferromagnetic half-metal in the fully hydrogenation condition (two-sided coverage). In the former case, the free-electron gas on both sides of the monolayer Ca 2 N disappears, resulting in a semiconducting phase with a modest band gap of 1.13 eV. In the latter case, there is a structural phase transition from the 1 × 1 periodicity to the 3 × 3 one because of Fermi surface nesting; meanwhile, the magnetic moment of 1.0 μ B per unit cell is induced by the p orbitals of N atoms. With these flexible properties, the hydrogenated monolayer electride Ca 2 N has promising potential applications in future electronic and spintronic devices.

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Stable monolayer of the RuO₂ structure by the Peierls distortion

Cited by 19 publications

References 51 publications

Structural phase transitions in VSe₂: energetics, electronic structure and magnetism

Structural phase transitions in VSe₂: energetics, electronic structure and magnetism

Two-dimensional pnictogens: A review of recent progresses and future research directions

Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca₂N by Hydrogenation

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Stable monolayer of the RuO2 structure by the Peierls distortion

Cited by 19 publications

References 51 publications

Structural phase transitions in VSe2: energetics, electronic structure and magnetism

Structural phase transitions in VSe2: energetics, electronic structure and magnetism

Two-dimensional pnictogens: A review of recent progresses and future research directions

Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca2N by Hydrogenation

Contact Info

Product

Resources

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Stable monolayer of the RuO₂ structure by the Peierls distortion

Structural phase transitions in VSe₂: energetics, electronic structure and magnetism

Structural phase transitions in VSe₂: energetics, electronic structure and magnetism

Manipulating the Electronic and Magnetic Properties of Monolayer Electride Ca₂N by Hydrogenation