Influence of Isostatic Pressure on the Elastic and Electronic Properties of K2SiF6: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 K₂SiF₆:Mn⁴

Materials (Basel). 2022 Jan 14;15(2):613. doi: 10.3390/ma15020613.

Authors

Mekhrdod Subhoni^{1

2

3

4}, Umar Zafari³, Chong-Geng Ma¹, Alok M Srivastava⁵, William W Beers⁵, William E Cohen⁵, Mikhail G Brik^{1

6

7

8}, Michal Piasecki^{7

9}, Tomoyuki Yamamoto^{2

10

11}

Affiliations

¹ College of Sciences & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications, Chongqing 400065, China.
² Kagami Memorial Research Institute for Materials Science and Technology, Waseda University, Tokyo 169-0051, Japan.
³ Center of Innovative Development of Science and New Technologies, National Academy of Sciences of Tajikistan, Dushanbe 734025, Tajikistan.
⁴ Physical Technical Institute, National Academy of Sciences of Tajikistan, Dushanbe 734063, Tajikistan.
⁵ Current Lighting Solutions LLC, 1099 Ivanhoe Road, Cleveland, OH 44110, USA.
⁶ Institute of Physics, University of Tartu, W. Ostwald Str. 1, 50411 Tartu, Estonia.
⁷ Faculty of Science and Technology, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa, Poland.
⁸ Academy of Romanian Scientists, Ilfov Str. No. 3, 050044 Bucharest, Romania.
⁹ Inorganic Chemistry Department, Uzhhorod National University, Pidhirna Str. 46, 88000 Uzhhorod, Ukraine.
¹⁰ Faculty of Science and Engineering, Waseda University, Tokyo 169-8555, Japan.
¹¹ Institute of Condensed-Matter Science, Waseda University, Tokyo 169-8555, Japan.

Abstract

Isostatic pressure effects on the elastic and electronic properties of non-doped and Mn⁴⁺-doped K₂SiF₆ (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 of ²E → ⁴A² 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.

Keywords: Debye temperature; K2SiF6; Mn4+; bulk modulus; crystal field strength 10Dq; elastic constant; emission energy; interionic distances; isostatic pressure.

Abstract

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