Electronic structure of some mercury chalcogenides using Compton spectroscopy

Arora, Gunjan; Ahuja, B.L.

doi:10.1016/j.radphyschem.2007.07.001

Cited by 18 publications

(6 citation statements)

References 31 publications

(43 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is worthwhile mentioning here that the HF theory, which could not reproduce the correct bandgap, matches well with the experimental Compton profiles. Such a trend was also found in our recent data on mercury chalchogenides [38]. Still, there are significant differences between the theory and the experiment, which could be due to the neglect of the correlation effect in the HF theory and the approximate inclusion of exchange and correlation in the DFT calculations.…”

Section: Results and Discussion 41 Energy Bands And Dos Insupporting

confidence: 85%

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Rathor

Arora²,

Ahuja

2008

Physica Status Solidi (b)

View full text Add to dashboard Cite

We report the band‐structure calculations and the first ever electron momentum densities of AgCl and AgBr. Isotropic Compton profiles of these compounds are measured at an intermediate resolution using a 20 Ci 137Cs Compton spectrometer. We have computed Compton profiles, energy bands, density of states and charge density using Hartree–Fock and density‐functional theories. It is seen that the Hartree–Fock theory‐based Compton line shapes are in a better agreement with the measurements. In addition, we have also derived the energy bands and density of states using the full‐potential linearized augmented plane‐wave method. The Compton data is also analyzed at the equal‐valence‐electron‐density scale. The present data shows that AgBr is more covalent than AgCl, which is in agreement with the present Mulliken's population analysis, valence charge densities and other available ionicity trends. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

show abstract

Section: Results and Discussion 41 Energy Bands And Dos Insupporting

confidence: 85%

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Rathor

Arora²,

Ahuja

2008

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…It is in contrast to our earlier results on CdS, CdTe and HgX (X = S, Se and Te) [33,34], where HF theory was close to the experimental data.…”

Section: Compton Profilescontrasting

confidence: 99%

Electronic structure of layer type tungsten metal dichalcogenides WX2 (X=S, Se) using Compton spectroscopy: Theory and experiment

Arora¹,

Sharma²,

Sharma

et al. 2009

Journal of Alloys and Compounds

Self Cite

View full text Add to dashboard Cite

“…However, the band gaps for some of these compounds have recently become the subject of debate. One of the famous examples is the mercury chalcogenides HgX (X = S, Se, Te) in the ZB structure [4][5][6][7].…”

Section: Introductionmentioning

confidence: 99%

Ab initiostudy of the fundamental properties of HgSe, HgTe and their HgSe_xTe_1−xalloys

et al. 2011

View full text Add to dashboard Cite

First-principles calculations were performed to study the structural, electronic and thermodynamic properties of HgSe, HgTe and HgSe x Te 1−x ternary alloys using the full potential-linearized augmented plane wave plus local orbitals method within the density functional theory. We use both the Wu-Cohen and Engel-Vosko generalized gradient approximations of the exchange-correlation energy that are based on the optimization of total energy and corresponding potential, respectively. Our investigation of the effect of composition on the lattice constant, bulk modulus and iconicity for ternary alloys shows almost nonlinear dependence on the composition. Besides, a regular-solution model is used to investigate the thermodynamic stability of the alloys, which mainly indicates a phase miscibility gap. In addition, the quasi-harmonic Debye model is used to determine the thermal properties of alloys up to 700 K.

show abstract

Electronic structure of some mercury chalcogenides using Compton spectroscopy

Cited by 18 publications

References 31 publications

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Electronic structure of layer type tungsten metal dichalcogenides WX2 (X=S, Se) using Compton spectroscopy: Theory and experiment

Ab initiostudy of the fundamental properties of HgSe, HgTe and their HgSe_xTe_1−xalloys

Contact Info

Product

Resources

About

Electronic structure of some mercury chalcogenides using Compton spectroscopy

Cited by 18 publications

References 31 publications

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Electronic structure of layer type tungsten metal dichalcogenides WX2 (X=S, Se) using Compton spectroscopy: Theory and experiment

Ab initiostudy of the fundamental properties of HgSe, HgTe and their HgSexTe1−xalloys

Contact Info

Product

Resources

About

Ab initiostudy of the fundamental properties of HgSe, HgTe and their HgSe_xTe_1−xalloys