First principles study of structural, electronic and optical properties of KCl crystal

Chen, Z.J.; Xiao, Haiyan; Zu, Xu

doi:10.1016/j.chemphys.2006.04.017

Cited by 13 publications

(4 citation statements)

References 42 publications

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“…They are also the most ionic of all crystal compounds [2] that consist of ions bound together by electrostatic attraction, making them good candidates for studying other systems [5]. The AH crystals have a large energy gap in the order of 8-10 eV, making them useful for the development of laser optical components as optical transmission windows in the ultraviolet (UV) to infrared (IR) ranges of the electromagnetic spectrum [3,6], among other optical applications. AH crystals, either pure or doped, are also employed as neutron monochromators [3].…”

Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Castillo-Quevedo¹,

Cabellos²,

Aceves³

et al. 2020

Preprint

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The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT electronic structure package utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states

show abstract

Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Castillo-Quevedo¹,

Cabellos²,

Aceves³

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…They are also the most ionic of all crystal compounds [ 2 ] that consist of ions bound together by electrostatic attraction, making them good candidates for studying other systems [ 5 ]. The AH crystals have a large energy gap in the order of 8–10 eV, making them useful for the development of laser optical components as optical transmission windows in the ultraviolet (UV) to infrared (IR) ranges of the electromagnetic spectrum [ 3 , 6 ], among other optical applications. AH crystals, either pure or doped, are also employed as neutron monochromators [ 3 ].…”

Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

et al. 2020

View full text Add to dashboard Cite

The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT software program, utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of copper ions (Cu+) on electronic properties, the band structure of SC KCl:Cu was unfolded to make a direct comparison with the band structure of the primitive cell (PC) of pristine KCl. To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. Consequently, we identified those interband transitions that give rise to the absorption peaks due to the Cu+ ion. These transitions involve valence and conduction bands formed by the Cu-3d and Cu-4s electronic states.

show abstract

“…6 They are also the most ionic of all crystal compounds 4 that consist of ions bound together by electrostatic attraction, making them good candidates for studying other systems. 7 The AH crystals have a large energy gap in the order of 810 eV, making them useful for the development of laser optical components as optical transmission windows in the ultraviolet (UV) to infrared (IR) ranges of the electromagnetic spectrum, 5,8 among other optical applications. AH crystals, either pure or doped, are also employed as neutron monochromators.…”

Section: Introductionmentioning

confidence: 99%

“…[14][15][16][17][18][19][20] Recently, theoretical predictions on novel KCl phases under pressure have been proposed. 8,21 Several studies have addressed doping of KCl with monovalent cations, e.g., Ga + , In + , and Tl + , to investigate distortion trends as a function of impurity. 22 Furthermore, recently published works show an enhancement in the optical properties of KCl crystals when doped with ZnO.…”

Section: Introductionmentioning

confidence: 99%

Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations

Cabellos,

Castillo-Quevedo,

Aceves

et al. 2020

Preprint

View full text Add to dashboard Cite

We computed the optical properties and the folded and unfolded band structure of Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potential approach implemented in the ABINIT 1,2 electronic structure package within the first-principles density-functional theory framework. Cu substitution into pristine KCl crystals requires calculation by the supercell (SC) method from a theoretical perspective. This procedure shrinks the Brillouin zone, resulting in a folded band structure that is difficult to interpret. To solve this problem and gain insight into the effect of cuprous ion (Cu + ) on electronic properties; We unfolded the band structure of SC KCl:Cu to directly compare with the band structure of the primitive cell (PC) of pristine KCl.To understand the effect of Cu substitution on optical absorption, we calculated the imaginary part of the dielectric function of KCl:Cu through a sum-over-states formalism and broke it down into different band contributions by partially making an iterated cumulative sum (ICS) of selected valence and conduction bands. As a result, we identified those interband transitions that give rise to the absorption peaks due to the Cu + ion. These transitions include valence and conduction bands formed by the Cu-3d and Cu-4s electronic states. To investigate the effects of doping position, we consider different doping positions, where the Cu dopant occupies all the substitutional sites replacing host K cations. Our results indicate that the doping position's effects give rise to two octahedral shapes in the geometric structure. The distorted-twisted octahedral square bipyramidal geometric-shape induces a difference in the crystal field splitting energy compared to that of the perfect octahedral square bipyramidal geometric-shape. Therefore, the optical anisotropy's origin and the change in bandgap come from the difference in the crystal field splitting energy between the distorted-twisted and the perfect octahedral square bipyramidal geometric-shapes.

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First principles study of structural, electronic and optical properties of KCl crystal

Cited by 13 publications

References 42 publications

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations

Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations

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