Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

Rivero, Pablo; García‐Suárez, Víctor M.; Pereñiguez, David; Utt, Kainen L.; Yang, Yurong; Bellaïche, L.; Park, Kyungwha; Ferrer, Jaime; Barraza‐Lopez, Salvador

doi:10.1016/j.dib.2014.12.005

Cited by 15 publications

(5 citation statements)

References 5 publications

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“…A double-ζ polarized basis set was used to relax atomic coordinates and compute phonon spectra. Norm-conserving pseudopotentials as implemented in the SIESTA code were employed to represent the electronion interaction, so that the pseudopotentials account for the effect of the Coulomb potential created by the nuclei and core electrons creating an effective ionic potential acting on the valence electrons [25]. Atomic positions of the layered materials were fully relaxed with a force tolerance of 0.01 eV/ Å.…”

Section: Discussionmentioning

confidence: 99%

Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds

López-Bezanilla

Littlewood

2021

Phys. Rev. Materials

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Insulating-metallic transition mediated by substitutional atoms is predicted in a series of twodimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational chemical rules, metallicity by trivial band inversion without band gap opening is induced. Additional substitution of remaining C atoms by BN dimers introduces no changes in the metallic properties. A series of isomorphous two-dimensional materials with isoelectronic structures derived by exchanging group IV elements exhibiting various band gaps is obtained. Dynamical stability is verified with phonon analysis and beyond the harmonic approximation with molecular dynamics up to room temperature. The semi-metallic compounds have well-nested pockets of carriers and are good candidates for the formation of an excitonic insulator.

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Section: Discussionmentioning

confidence: 99%

Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds

López-Bezanilla

Littlewood

2021

Phys. Rev. Materials

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“…For our calculations we utilize the norm-conserving Troullier-Martins pseudopotentials [48] in the Kleinman-Bylander factorized form [49]. These pseudopotentials can be found in the SIESTA GGA pseudopotential database [50]. SIESTA uses atomic-like basis sets in real space for the construction of a Bloch wavefunction basis set in the reciprocal space, onto which the wavefunctions of the system are expanded.…”

Section: The Methodsmentioning

confidence: 99%

High temperature stability, metallic character and bonding of the Si₂BN planar structure

Fthenakis

Jaishi

Narayanan

et al. 2021

J. Phys.: Condens. Matter

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The family of monolayered Si2BN structures constitute a new class of 2D materials exhibiting metallic character with remarkable stability. Topologically, these structures are very similar to graphene, forming a slightly distorted honeycomb lattice generated by a union of two basic motifs with AA and AB stacking. In the present work we study in detail the structural and electronic properties of these structures in order to understand the factors which are responsible for their structural differences as well as those which are responsible for their metallic behavior and bonding. Their high temperature stability is demonstrated by the calculations of finite temperature phonon modes which show no negative contributions up to and beyond 1000 K. Presence of the negative thermal expansion coefficient, a common feature of one-atom thick 2D structures, is also seen. Comparison of the two motifs reveal the main structural differences to be the differences in their bond angles, which are affected by the third nearest neighbor interactions of cis–trans type. On the other hand, the electronic properties of these two structures are very similar, including the charge transfers occurring between orbitals and between atoms. Their metallicity is mainly due to the p z orbitals of Si with a minor contribution from the p z orbitals of B, while the contribution from the p z orbitals of N atoms is negligible. There is almost no contributions from the N p z electrons to the energy states near the Fermi level, and they form a band well below it. I.e., the p z electrons of N are localized mostly at the N atoms and therefore cannot be considered as mobile electrons of the p z cloud. Moreover, we show that due to the relative positions in the energy axis of the atomic energies of the p z orbitals of B, N and Si atoms, the density of states (DOS) of Si2BN can be considered qualitatively as a combination of the DOS of planar hexagonal BN (h-BN) and hypothetically planar silicene (ph-Si). As a result, the Si2BN behaves electronically at the Fermi level as slightly perturbed ph-Si, having very similar electronic properties as silicene, but with the advantage of having kinetic stability in planar form. As for the bonding, the Si–Si bonds are covalent, while the π back donation mechanism occurs for the B–N bonding, in accordance with the B–N bonding in h-BN.

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“…28 For the transport calculations, the central scattering region was described in the DFT framework with the PBE exchange-correlation functional 25 and the double-zeta with polarization (DZP) basis sets. 29,30 For Au atoms, the core electrons were described by the norm-conserving pseudopotential, 31,32 , and the 5d 10 6s 1 valence electrons were described by a DZP basis set. Structures of the cluster complexes with and without ligands are fully optimized, with all atoms being allowed to relax.…”

Section: Methodsmentioning

confidence: 99%

Electron transport properties of PAl₁₂-based cluster complexes

Shen

Sengupta

et al. 2021

Nanoscale Adv.

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Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

Cited by 15 publications

References 5 publications

Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds

Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds

High temperature stability, metallic character and bonding of the Si₂BN planar structure

Electron transport properties of PAl₁₂-based cluster complexes

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Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

Cited by 15 publications

References 5 publications

Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds

Semimetallicity and electron-hole liquid in two-dimensional C and BN based compounds

High temperature stability, metallic character and bonding of the Si2BN planar structure

Electron transport properties of PAl12-based cluster complexes

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High temperature stability, metallic character and bonding of the Si₂BN planar structure

Electron transport properties of PAl₁₂-based cluster complexes