Competition between exchange-driven dimerization and magnetism in diamond (111)

Pamuk, Betül; Calandra, Matteo

doi:10.1103/physrevb.99.155303

Cited by 11 publications

(12 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is worth noting that N-substituted W-diamanes have no magnetism, while the CNCN phase has a tiny magnetization [21]. The magnetism occurs in 2D carbons when the 2D carbons are structurally distorted or defected, for example, hydrogenated graphene, 2D carbon nitrides that are porous structure, diamond surface with Pandey's reconstruction [24,[33][34][35][36][37]. The latter needs HSE06 for calculation in order to obtain magnetism [24], while magnetism can be acquired using PBE for the former two [33,34].…”

Section: Electronic Property and Bondingmentioning

confidence: 99%

See 1 more Smart Citation

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Pakornchote

Ektarawong

Pinsook

et al. 2021

View full text Add to dashboard Cite

One type of two-dimensional diamonds that are derived from [111] direction, so-called diamane, has been previously shown to be stabilized by N-substitution, where the passivation of dangling bonds is no longer needed. In the present work, we theoretically demonstrated that another type of two-dimensional diamonds derived from [110] direction exhibiting a washboard conformation can also be stabilized by N-substitution. Three structural models of washboard-like carbon nitrides with compositions of C6N2, C5N3, and C4N4 are studied together with the fully hydrogenated washboard-like diamane (C8H4). The result shows that the band gap of this type structure is only open the dangling bonds that are entirely diminished through N-substitution. By increasing the N content, the C11 and C22 are softer and the C33 is stiffer where their bulk modulus are in the same order, which is approximately 550 GPa. When comparing with the hydrogenated phase, the N-substituted phases have higher elastic constants and bulk modulus, suggesting that they are possibly harder than the fully hydrogenated diamane.

show abstract

Section: Electronic Property and Bondingmentioning

confidence: 99%

“…Moreover, the surface reconstruction that occurs on the outermost layer to have a particular structure can promote the stabilization of the sp 3 structure of the 2D carbon [21][22][23]. Beneficially, the reconstructing surface also enhances a magnetism of the structure, which is typically absent in diamane [21,24].…”

Section: Introductionmentioning

confidence: 99%

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Pakornchote

Ektarawong

Pinsook

et al. 2021

View full text Add to dashboard Cite

show abstract

“…As several other carbon based systems such as rhombohedral stacked multilayer graphene [11,12,16,17,20], twisted bilayer graphene [25,26,45], and diamond(111) [27] have been suggested to host magnetic states, it is meaningful to verify if magnetism can be stabilized in this system. For this reason we run spin-polarized calculations in PBE and PBE0.…”

Section: Magnetic Statesmentioning

confidence: 99%

“…Given the small kinetic energy of the electrons in these bands, a gap could open due to electron-electron interaction effects not included in semilocal functionals, as it happens for ABC graphene multilayers [20]. Carbon based systems hosting correlated states are not so uncommon, as this is actually proposed to happen in graphene multilayers with rhombohedral (ABC) stacking [11,12,16 in twisted bilayer graphene [25,26], or in diamond(111) [27]. In all these cases, the correlated state is proposed to emerge from flat bands.…”

Section: Introductionmentioning

confidence: 99%

Hybrid-functional electronic structure of multilayer graphene

et al. 2020

Self Cite

View full text Add to dashboard Cite

Multilayer graphene with rhombohedral and Bernal stacking is supposed to be metallic, as predicted by density functional theory calculations using semilocal functionals. However, recent angular resolved photoemission and transport data have questioned this point of view. In particular, rhombohedral flakes are suggested to be magnetic insulators, a view supported also by hybrid-functional calculations. Bernal flakes composed of an even number of layers are insulating (for N 6), while those composed of an odd number of layers are pseudogapped (for N 7). Here, by systematically benchmarking with plane-waves codes, we develop very accurate all-electron Gaussian basis sets for graphene multilayers, allowing a precise description of the electronic structure in the 100 meV energy range from the Fermi energy at the hybrid-functional level. We find, in agreement with our previous calculations, that rhombohedral stacked multilayers are gapped and magnetic. However, the valence band curvature and the details of the electronic structure at the ∼10 meV scale show a dependence on the basis set. A substantially extended basis set is needed to describe the long-range interlayer interactions and, consequently, to correctly reproduce the effective mass of the valence band top at the K point. In the case of Bernal stacking, we show that exact exchange gaps the flakes composed by four layers and opens pseudogaps for N = 3, 6, 7, 8. However, the gap or pseudogap size and its behavior as a function of thickness are not compatible with experimental data. Moreover, hybrid functionals lead to a metallic solution for five layers and a magnetic ground state for five, six, and eight layers. Magnetism is very weak with practically no effect on the electronic structure and the magnetic moments are mostly concentrated in the central layers. Our hybridfunctional calculations on trilayer Bernal graphene are in excellent agreement with GW results. For thicker multilayers, our calculations are a benchmark for many-body theoretical modeling of the low energy electronic structure.

show abstract

“…The as-cleaved (111) diamond surface features only one dangling bond per surface carbon atom, making the 1 × 1 surface cell stable upon hydrogenation of the missing bonds. In absence of hydrogenation, the clean surface reconstructs in the 2 × 1 supercell instead, forming carbon dimers [57,60]. The hydrogenated (111) surface, shown in Fig.1c, is composed of double layers of alternating surface and bulk carbon atoms.…”

Section: Electronic Bandstructurementioning

confidence: 99%

Two-dimensional hole transport in ion-gated diamond surfaces: A brief review (Review article)

Piatti

Romanin

Daghero

et al. 2019

Low Temperature Physics

View full text Add to dashboard Cite

Electrically-conducting diamond is a promising candidate for next-generation electronic, thermal and electrochemical applications. One of the major obstacles towards its exploitation is the strong degradation that some of its key physical properties -such as the carrier mobility and the superconducting transition temperature -undergo upon the introduction of disorder. This makes the two-dimensional hole gas induced at its surface by electric field-effect doping particularly interesting from both a fundamental and an applied perspective, since it strongly reduces the amount of extrinsic disorder with respect to the standard boron substitution. Here, we review the main results achieved so far in controlling the electric transport properties of different field-effect doped diamond surfaces via the ionic gating technique. We analyze how ionic gating can tune their conductivity, carrier density and mobility, and drive the different surfaces across the insulator-to-metal transition. We review their strongly orientation-dependent magnetotransport properties, with a particular focus on the gate-tunable spin-orbit coupling shown by the (100) surface. Finally, we discuss the possibility of field-induced superconductivity in the (110) surface as predicted by density functional theory calculations.

show abstract

Competition between exchange-driven dimerization and magnetism in diamond (111)

Cited by 11 publications

References 39 publications

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Hybrid-functional electronic structure of multilayer graphene

Two-dimensional hole transport in ion-gated diamond surfaces: A brief review (Review article)

Contact Info

Product

Resources

About