Band structure and optical properties of alkali metal halides

Gordienko, A. B.; Zhuravlev, Yu. N.; Поплавной, А. С.

doi:10.1007/bf00559504

Cited by 5 publications

(3 citation statements)

References 4 publications

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“…These studies do not include electron correlation at an ab initio level on the electronic structure of heavy‐metal azides. Gordienko and Poplavnoi13 studied the band structure of AgN 3 by using the density‐functional theory (DFT) with a mixed basis and a norm‐conserving pseudopotential. They pointed out that the d‐states of silver are partially responsible for the formation of a wide anionic–cationic top valence band.…”

Section: Introductionmentioning

confidence: 99%

The CRI‐CAM02UCS colour rendering index

Luo

et al. 2011

Color Research & Application

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A new colour rendering index, CRI‐CAM02UCS, is proposed. It predicts visual results more accurately than the CIE CIR‐Ra. It includes two components necessary for predicting colour rendering in one metric: a chromatic adaptation transform and uniform colour space based on the CIE recommended colour appearance model, CIECAM02. The new index gave the same ranks as those of CIE‐Ra in the six lamps tested regardless the sample sets used. It was also found that the methods based on the size of colour gamut did not agree with those based on the test‐sample method. © 2011 Wiley Periodicals, Inc. Col Res Appl, 2012

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Section: Introductionmentioning

confidence: 99%

The CRI‐CAM02UCS colour rendering index

Luo

et al. 2011

Color Research & Application

View full text Add to dashboard Cite

show abstract

“…These studies do not include electron correlation at an ab initio level on the electronic structure of heavy-metal azides. Gordienko and Poplavnoi 13 studied the band structure of AgN 3 by using the density-functional theory (DFT) with a mixed basis and a normconserving pseudopotential. They pointed out that the d-states of silver are partially responsible for the formation of a wide anionic-cationic top valence band.…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of electronic structure and optical properties of heavy‐metal azides: TlN₃, AgN₃, and CuN₃

Zhu

Xiao

2007

J Comput Chem

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Detailed ab initio studies on the electronic structure and optical properties of the heavy-metal azides have been performed using density functional theory within the generalized gradient approximation. An analysis of band structure, density of states, charge transfer, and bond order shows that the heavy-metal azides are ionic compounds but have covalent character. The valence bands of AgN3 and CuN3 are strongly dominated by Ag- and Cu-d, respectively, but that of TlN3 arises from the contributions of Tl-s and terminal N-p and not from Tl-d. The real and imaginary parts of the dielectric function, adsorption coefficient, and electron energy-loss spectra are calculated and compared with available experimental data.

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“…However, there are very less number of studies available on these metal azides based on DFT. These studies were mainly devoted to electronic structure [11,12] and optical properties [13,14]. In our earlier work, we have also studied the structural and electronic properties of LiN 3 and KN 3 [15] as well as the vibrational properties of LiN 3 and KN 3 by using DFT and dispersion corrected DFT calculations [9,16].…”

Section: Introductionmentioning

confidence: 99%

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

Babu,

Vaitheeswaran

2013

Preprint

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We report a detailed first principles study on the structural, elastic, vibrational and thermodynamic properties of layered structure energetic alkali metal azides KN 3 and RbN 3 . All the calculations were carried out by means of plane wave pseudopotential method with and without including van der Waals interactions. The calculated ground state structural properties are improved to a greater extent by the inclusion of dispersion corrections, implies that the van der Waals interactions play a major role on the physical properties of these systems. The elastic constants and the related bulk mechanical properties for the tetragonal KN 3 and RbN 3 have been calculated using both the methods and found that the compounds are mechanically stable systems. The magnitude of the calculated elastic constants increases in the order RbN 3 < KN 3 implying higher elastic stiffness for KN 3 , the fact also confirmed by the higher values of bulk, shear and Young's moduli of KN 3 than RbN 3 . Moreover, the calculated elastic constants follows the inequality C 33 < C 11 which indicates the presence of more number of intermolecular interactions along a-axis over c-axis of the azide lattices. A correlation has been proposed to relate the calculated elastic constants to the decomposition phenomena for the metal azides. The experimentally reported vibrational frequencies at the gamma point were exactly reproduced by the present calculations. In addition, we also present the thermodynamic properties such as heat capacity which compares well with the experiment.

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Band structure and optical properties of alkali metal halides

Cited by 5 publications

References 4 publications

The CRI‐CAM02UCS colour rendering index

The CRI‐CAM02UCS colour rendering index

Ab initio study of electronic structure and optical properties of heavy‐metal azides: TlN₃, AgN₃, and CuN₃

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

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Band structure and optical properties of alkali metal halides

Cited by 5 publications

References 4 publications

The CRI‐CAM02UCS colour rendering index

The CRI‐CAM02UCS colour rendering index

Ab initio study of electronic structure and optical properties of heavy‐metal azides: TlN3, AgN3, and CuN3

Structure, elastic and dynamical properties of KN$_3$ and RbN$_3$: A van der Waals density functional study

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Ab initio study of electronic structure and optical properties of heavy‐metal azides: TlN₃, AgN₃, and CuN₃