Optical Absorption of Solid Xenon at High Pressure

Ray, Ashok K; Trickey, S. B.; Kunz, A. Barry

doi:10.1002/pssb.2221210157

Cited by 4 publications

(2 citation statements)

References 15 publications

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“…Therefore the above semiconductors with small gaps are likely to possess larger gaps, typically by 30-50% in the experiment. Also, as a result of the underestimated gap, the metallization pressure of an insulator or semiconductor predicted from a DFT calculation is always below the experimental value [53].…”

Section: )mentioning

confidence: 88%

High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties

Khazaei

Liang

Bahramy

et al. 2011

J. Phys.: Condens. Matter

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We have performed a set of first-principles simulations to consider the possible phase transitions in molecular crystals of HCN under high pressure. Our calculations reveal several transition paths from the orthorhombic phase to tetragonal and then to triclinic phases. The transitions from the orthorhombic to the tetragonal phases are of the second order, whereas those from the tetragonal to the triclinic phases turn out to be of the first-order type and characterized by an abrupt decrease in volume. Our calculations show that, by adjustment of the temperature and pressure of the HCN molecular crystal, novel layered and polymeric crystals with insulating, semiconducting or metallic properties can be found. Based on our simulation results, two different crystal formation mechanisms are deduced. The stabilities of the predicted structures at ambient pressure are further assessed by performing phonon or MD simulations. In addition, the electron transport properties of the predicted polymers are obtained using the non-equilibrium Green's function technique combined with density functional theory. The results show that the polymers have metallic-like I-V characteristics.

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Section: )mentioning

confidence: 88%

High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties

Khazaei

Liang

Bahramy

et al. 2011

J. Phys.: Condens. Matter

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“…been noted however that DFT calculations often produce reasonable results for the band gap pressure coefficients of insulators [36].…”

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confidence: 98%

First principles electronic structure and band gap pressure coefficient for cadmium‐oxide

Boettger

2007

Int J of Quantum Chemistry

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ABSTRACT:The static-lattice equation of state (EOS) and electronic energy bands of rocksalt structure cadmium-oxide (CdO) have been calculated for lattice constants ranging from 9.2 to 8.2 bohr, with and without relativistic corrections included, using two distinct density functional theory models; the local density approximation (LDA) and the generalized gradient approximation (GGA). The zero-pressure lattice constants obtained with the LDA and GGA models bracket the measured value. For all models considered here, the fundamental band gap decreases linearly with increasing lattice constant over the full range of the calculations. The calculations with relativistic corrections incorrectly predict that CdO is a metal at ambient conditions, transforming to an insulator under pressure. The nonrelativistic calculations predict insulating behavior for all pressures greater than or equal to zero. The large discrepancies between previous predictions of the energy gap for CdO are shown to be due to model differences, not methodological variations. The predicted pressure coefficient for the fundamental band gap is positive and ranges from 13 to 22 meV/GPa, depending on the model used, with the "best" estimate being 15 meV/GPa.

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