First-principles calculations of the structural, electronic, optical and elastic properties of the new phosphors, Na2ZrF6 and K2ZrF6

M. G. Brik; A. M. Srivastava

doi:10.1016/j.solidstatesciences.2013.07.003

First-principles calculations of the structural, electronic, optical and elastic properties of the new phosphors, Na₂ZrF₆ and K₂ZrF₆

M. G. Brik^*
, A. M. Srivastava

^*Corresponding author for this work

University of Tartu
General Electric

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

Two recently reported phosphor materials, Na₂ZrF₆ and K₂ZrF₆ (J. Appl. Phys. 112 (2012) 013506) are characterized using the plane-wave based first-principles calculations. The optimized crystal structure, electronic, elastic and optical properties at the ambient and elevated hydrostatic pressure are calculated. The calculated band gaps are 6.61 (5.87) eV for Na₂ZrF₆ (K₂ZrF ₆), respectively. Peculiarities in the chemical bonding between the constituting elements are evaluated by calculating the effective Mulliken charges. These materials are characterized by high covalence of the Zr ⁴⁺-F^- bonding, as confirmed by the cross-sections of the electron density difference for both materials.

Original language	English
Pages (from-to)	30-35
Number of pages	6
Journal	Solid State Sciences
Volume	24
DOIs	https://doi.org/10.1016/j.solidstatesciences.2013.07.003
Publication status	Published - 2013
Externally published	Yes

Keywords

Ab initio calculations
Electronic structure
Phosphors

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10.1016/j.solidstatesciences.2013.07.003

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title = "First-principles calculations of the structural, electronic, optical and elastic properties of the new phosphors, Na2ZrF6 and K2ZrF6",

abstract = "Two recently reported phosphor materials, Na2ZrF6 and K2ZrF6 (J. Appl. Phys. 112 (2012) 013506) are characterized using the plane-wave based first-principles calculations. The optimized crystal structure, electronic, elastic and optical properties at the ambient and elevated hydrostatic pressure are calculated. The calculated band gaps are 6.61 (5.87) eV for Na2ZrF6 (K2ZrF 6), respectively. Peculiarities in the chemical bonding between the constituting elements are evaluated by calculating the effective Mulliken charges. These materials are characterized by high covalence of the Zr 4+-F- bonding, as confirmed by the cross-sections of the electron density difference for both materials.",

keywords = "Ab initio calculations, Electronic structure, Phosphors",

author = "Brik, \{M. G.\} and Srivastava, \{A. M.\}",

year = "2013",

doi = "10.1016/j.solidstatesciences.2013.07.003",

language = "English",

volume = "24",

pages = "30--35",

journal = "Solid State Sciences",

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T1 - First-principles calculations of the structural, electronic, optical and elastic properties of the new phosphors, Na2ZrF6 and K2ZrF6

AU - Brik, M. G.

AU - Srivastava, A. M.

PY - 2013

Y1 - 2013

N2 - Two recently reported phosphor materials, Na2ZrF6 and K2ZrF6 (J. Appl. Phys. 112 (2012) 013506) are characterized using the plane-wave based first-principles calculations. The optimized crystal structure, electronic, elastic and optical properties at the ambient and elevated hydrostatic pressure are calculated. The calculated band gaps are 6.61 (5.87) eV for Na2ZrF6 (K2ZrF 6), respectively. Peculiarities in the chemical bonding between the constituting elements are evaluated by calculating the effective Mulliken charges. These materials are characterized by high covalence of the Zr 4+-F- bonding, as confirmed by the cross-sections of the electron density difference for both materials.

AB - Two recently reported phosphor materials, Na2ZrF6 and K2ZrF6 (J. Appl. Phys. 112 (2012) 013506) are characterized using the plane-wave based first-principles calculations. The optimized crystal structure, electronic, elastic and optical properties at the ambient and elevated hydrostatic pressure are calculated. The calculated band gaps are 6.61 (5.87) eV for Na2ZrF6 (K2ZrF 6), respectively. Peculiarities in the chemical bonding between the constituting elements are evaluated by calculating the effective Mulliken charges. These materials are characterized by high covalence of the Zr 4+-F- bonding, as confirmed by the cross-sections of the electron density difference for both materials.

KW - Ab initio calculations

KW - Electronic structure

KW - Phosphors

UR - https://www.scopus.com/pages/publications/84880864698

U2 - 10.1016/j.solidstatesciences.2013.07.003

DO - 10.1016/j.solidstatesciences.2013.07.003

M3 - Article

AN - SCOPUS:84880864698

SN - 1293-2558

VL - 24

SP - 30

EP - 35

JO - Solid State Sciences

JF - Solid State Sciences

ER -

First-principles calculations of the structural, electronic, optical and elastic properties of the new phosphors, Na₂ZrF₆ and K₂ZrF₆

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Keywords

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