Non-orthogonal tight-binding model for tellurium and selenium

Li, Jin; Ciani, Anthony J.; Gayles, Jacob; Papaconstantopoulos, D. A.; Kioussis, Nicholas; Grein, C. H.; Aqariden, F.

doi:10.1080/14786435.2013.801569

Cited by 13 publications

(13 citation statements)

References 48 publications

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“…Our results for Cij, G, E, and ν are given in Table 2. It is seen that the present values of Cij are in good agreement with previous theoretical 19 and experimental 20 data.…”

Section: Supporting Informationsupporting

confidence: 91%

The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains

Zhu

Cai

et al. 2018

Inorg. Chem.

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Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, on the basis of first-principles density functional theory calculations, we here propose a different bonding nature between neighboring chains: i.e., helical chains made of normal covalent bonds are connected together by coordinate covalent bonds. It is revealed that the lone pairs of electrons of Te atoms participate in forming coordinate covalent bonds between neighboring chains, where each Te atom behaves as both an electron donor to neighboring chains and an electron acceptor from neighboring chains. This ligand-metal-like bonding nature in bulk Te results in the same order of bulk moduli along the directions parallel and perpendicular to the chains, contrasting with the large anisotropy of bulk moduli in vdW crystals. We further find that the electron effective masses parallel and perpendicular to the chains are almost the same as each other, consistent with the observed nearly isotropic electrical resistivity. It is thus demonstrated that the normal/coordinate covalent bonds parallel/perpendicular to the chains in bulk Te lead to a minor anisotropy in structural and transport properties.

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“…Our results for Cij, G, E, and ν are given in Table 2. It is seen that the present values of Cij are in good agreement with previous theoretical 19 and experimental 20 data.…”

Section: Supporting Informationsupporting

confidence: 91%

The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains

Zhu

Cai

et al. 2018

Inorg. Chem.

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“…3, are in good agreement with computational works reported in the literature. 40 From the energy-volume curves we can conrm that the monoclinic structure C2/m represents a phase stable at intermediate pressure between the ground-state, trigonal P3 1 21, and the high pressure trigonal R 3m structure. Actually, the structural complexity of tellurium under pressure remains elusive even experimentally.…”

Section: Resultsmentioning

confidence: 95%

Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

Liu

Caputo

et al. 2018

RSC Adv.

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We investigated the allotropes of tellurium under hydrostatic pressure based on density functional theory calculations and crystal structure prediction methodology. Our calculated enthalpy-pressure and energy-volume curves unveil the transition sequence from the trigonal semiconducting phase, represented by the space group P3 1 21 in the range of 0-6 GPa, to the body centered cubic structure, space group Im 3m, stable at 28 GPa. In between, the calculations suggest a monoclinic structure,represented by the space group C2/m and stable at 6 GPa, and the b-Po type structure, space group R 3m, stable at 10 GPa. The face-centered structure is found at pressure as high as 200 GPa. As the pressure is increased, the transition from the semiconducting phase to metallic phases is observed.

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“…The NRL tight-binding parametrization for these materials is taken from Ref. [86]. Figure 11(d) displays the electronphonon coupling in tellurium.…”

Section: F Other Materialsmentioning

confidence: 99%

Electron-phonon coupling in metals at high electronic temperatures

2020

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Even though electron-phonon coupling is one of the most important parameters governing material evolution after ultrafast energy deposition it remains the most unexplored one. In this work we apply the dynamical coupling approach to calculate the nonadiabatic electron-ion energy exchange in nonequilibrium solids with the electronic temperature high above the atomic one. It is implemented into the tight-binding molecular dynamics code and used to study electron-phonon coupling in various elemental metals. The approach developed is a universal scheme applicable to electronic temperatures up to a few electron volts and to arbitrary atomic configurations and dynamics. We demonstrate that the calculated electron-ion (electron-phonon) coupling parameter agrees well with the available experimental data in the high-electronic-temperature regime, validating the model. The following materials are studied here: fcc

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Non-orthogonal tight-binding model for tellurium and selenium

Cited by 13 publications

References 48 publications

The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains

The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains

Allotropes of tellurium from first-principles crystal structure prediction calculations under pressure

Electron-phonon coupling in metals at high electronic temperatures

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