Influence of Isostatic Pressure on the Elastic and Electronic Properties of K2 SiF6:Mn4+

Mekhrdod Subhoni; Umar Zafari; Chong Geng Ma; Alok M. Srivastava; William W. Beers; William E. Cohen; Mikhail G. Brik; Michal Piasecki; Tomoyuki Yamamoto

doi:10.3390/ma15020613

Influence of Isostatic Pressure on the Elastic and Electronic Properties of K₂ SiF₆:Mn⁴⁺

Mekhrdod Subhoni^*
, Umar Zafari
, Chong Geng Ma
, Alok M. Srivastava
, William W. Beers
, William E. Cohen
, Mikhail G. Brik^*
, Michal Piasecki
, Tomoyuki Yamamoto

^*Corresponding author for this work

Chongqing University of Posts and Telecommunications
Waseda University
Academy of Sciences of the Republic of Tadzhikistan
Current Lighting Solutions LLC
University of Tartu
Jan Dlugosz University in Czestochowa
Academy of Romanian Scientists
Uzhhorod National University

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

12 Citations (Scopus)

Abstract

Isostatic pressure effects on the elastic and electronic properties of non-doped and Mn⁴⁺-doped K₂ SiF₆ (KSF) have been investigated by first-principles calculations within density functional theory (DFT). Bulk modulus was obtained by the Murnaghan’s equation of states (EOS) using the relationship between volume and pressures at pressures between 0 and 40 GPa, and elastic constants were calculated by the stress–strain relationship giving small distortions at each pressure point. The other elastic parameters such as shear modulus, sound velocity and Debye temperature, which can be obtained from the elastic constants, were also estimated. The influence of external isostatic pressure on the electronic properties, such as crystal field strength 10Dq and emission energy of² E →⁴ A² transition (E_em ), of KSF:Mn⁴⁺ was also studied. The results suggest that 10Dq and E_em linearly increase and decrease, respectively, with increasing pressure.

Original language	English
Article number	613
Journal	MATERIALS
Volume	15
Issue number	2
DOIs	https://doi.org/10.3390/ma15020613
Publication status	Published - 1 Jan 2022
Externally published	Yes

Keywords

Bulk modulus
Crystal field strength 10Dq
Debye temperature
Elastic constant
Emission energy
Interionic distances
Isostatic pressure
K SiF
Mn

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10.3390/ma15020613

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@article{499a42a4725c480f8edc42a969ded9af,

title = "Influence of Isostatic Pressure on the Elastic and Electronic Properties of K2 SiF6:Mn4+",

abstract = "Isostatic pressure effects on the elastic and electronic properties of non-doped and Mn4+-doped K2 SiF6 (KSF) have been investigated by first-principles calculations within density functional theory (DFT). Bulk modulus was obtained by the Murnaghan{\textquoteright}s equation of states (EOS) using the relationship between volume and pressures at pressures between 0 and 40 GPa, and elastic constants were calculated by the stress{\textendash}strain relationship giving small distortions at each pressure point. The other elastic parameters such as shear modulus, sound velocity and Debye temperature, which can be obtained from the elastic constants, were also estimated. The influence of external isostatic pressure on the electronic properties, such as crystal field strength 10Dq and emission energy of2 E →4 A2 transition (Eem ), of KSF:Mn4+ was also studied. The results suggest that 10Dq and Eem linearly increase and decrease, respectively, with increasing pressure.",

keywords = "Bulk modulus, Crystal field strength 10Dq, Debye temperature, Elastic constant, Emission energy, Interionic distances, Isostatic pressure, K SiF, Mn",

author = "Mekhrdod Subhoni and Umar Zafari and Ma, \{Chong Geng\} and Srivastava, \{Alok M.\} and Beers, \{William W.\} and Cohen, \{William E.\} and Brik, \{Mikhail G.\} and Michal Piasecki and Tomoyuki Yamamoto",

note = "Publisher Copyright: {\textcopyright} 2022 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2022",

month = jan,

day = "1",

doi = "10.3390/ma15020613",

language = "English",

volume = "15",

journal = "MATERIALS",

issn = "1996-1944",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "2",

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TY - JOUR

T1 - Influence of Isostatic Pressure on the Elastic and Electronic Properties of K2 SiF6:Mn4+

AU - Subhoni, Mekhrdod

AU - Zafari, Umar

AU - Ma, Chong Geng

AU - Srivastava, Alok M.

AU - Beers, William W.

AU - Cohen, William E.

AU - Brik, Mikhail G.

AU - Piasecki, Michal

AU - Yamamoto, Tomoyuki

PY - 2022/1/1

Y1 - 2022/1/1

N2 - Isostatic pressure effects on the elastic and electronic properties of non-doped and Mn4+-doped K2 SiF6 (KSF) have been investigated by first-principles calculations within density functional theory (DFT). Bulk modulus was obtained by the Murnaghan’s equation of states (EOS) using the relationship between volume and pressures at pressures between 0 and 40 GPa, and elastic constants were calculated by the stress–strain relationship giving small distortions at each pressure point. The other elastic parameters such as shear modulus, sound velocity and Debye temperature, which can be obtained from the elastic constants, were also estimated. The influence of external isostatic pressure on the electronic properties, such as crystal field strength 10Dq and emission energy of2 E →4 A2 transition (Eem ), of KSF:Mn4+ was also studied. The results suggest that 10Dq and Eem linearly increase and decrease, respectively, with increasing pressure.

AB - Isostatic pressure effects on the elastic and electronic properties of non-doped and Mn4+-doped K2 SiF6 (KSF) have been investigated by first-principles calculations within density functional theory (DFT). Bulk modulus was obtained by the Murnaghan’s equation of states (EOS) using the relationship between volume and pressures at pressures between 0 and 40 GPa, and elastic constants were calculated by the stress–strain relationship giving small distortions at each pressure point. The other elastic parameters such as shear modulus, sound velocity and Debye temperature, which can be obtained from the elastic constants, were also estimated. The influence of external isostatic pressure on the electronic properties, such as crystal field strength 10Dq and emission energy of2 E →4 A2 transition (Eem ), of KSF:Mn4+ was also studied. The results suggest that 10Dq and Eem linearly increase and decrease, respectively, with increasing pressure.

KW - Bulk modulus

KW - Crystal field strength 10Dq

KW - Debye temperature

KW - Elastic constant

KW - Emission energy

KW - Interionic distances

KW - Isostatic pressure

KW - K SiF

KW - Mn

UR - https://www.scopus.com/pages/publications/85122961987

U2 - 10.3390/ma15020613

DO - 10.3390/ma15020613

M3 - Article

AN - SCOPUS:85122961987

SN - 1996-1944

VL - 15

JO - MATERIALS

JF - MATERIALS

IS - 2

M1 - 613

ER -

Influence of Isostatic Pressure on the Elastic and Electronic Properties of K₂ SiF₆:Mn⁴⁺

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