Computer based predictions of structural stability and systematic study of magneto-electronic and optical properties of Lead Free Halide Double Perovskites: Cs2KXCl6 : X = Co and Ni

被引：21

作者：

Dar, Suhail A. ^{[1
]}

Want, Basharat ^{[1
]}

Khandy, Shakeel Ahmad ^{[2
]}

机构：

[1] Univ Kashmir Srinagar, Dept Phys, SSRL, Srinagar, JK, India

[2] Natinal Taiwan Univ, Taipei, Taiwan

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2022年 / 545卷

关键词：

Double perovskite; Density functional theory; Structural; Electronic; Magnetic; Spintronics; BR;

D O I：

10.1016/j.jmmm.2021.168603

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this study, the structural stability, optoelectronic, and magnetic characteristics of lead-free halide double perovskites Cs2KXCl6: X = Co and Ni were revealed and understood utilizing a rigorous and systematic investigation employing the density functional theory adopted in WIEN2k simulation software. The given double perovskites are stable in cubic structure having Fm-3 m symmetry, this stability was confirmed by optimized structural, satisfying criteria of mechanical stability and tolerance factor. The half-metallic ferromagnetic feature of materials is caused by unpaired electrons in the crystal field splitted d-orbitals of Co and Ni. The total magnetic moments of these double perovskites were computed, and the calculated results were 4 mu B for Cs2KCoCl6 and 1 mu B for Cs2KNiCl6, with the transition metal atoms contributing the most. The fact that these double perovskites exhibit 100% spin polarization at the Fermi level suggests that they might be used in spintronics.

引用

页数：8

共 46 条

[1] New Bandgap Measurement Technique for a Half-Metallic Ferromagnet [J].

Alhuwaymel, Tariq F. ;

Abdullah, Ranjdar M. ;

Whear, Oliver ;

Huminiuc, Teodor ;

Carpenter, Robert ;

El-Gomati, Mohamed ;

Hirohata, Atsufumi .

IEEE TRANSACTIONS ON MAGNETICS, 2014, 50 (11)

[2] LINEAR METHODS IN BAND THEORY [J].

ANDERSEN, OK .

PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083

[3]

[Anonymous], 1998, House Report 105-591, DOI [DOI 10.1016/B978-0-12-385110-9.00017-0, 10.1016/ b978-0-12-385110-9.00017-0.]

[4] Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing [J].

Bartel, Christopher J. ;

Clary, Jacob M. ;

Sutton, Christopher ;

Vigil-Fowler, Derek ;

Goldsmith, Bryan R. ;

Holder, Aaron M. ;

Musgrave, Charles B. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2020, 142 (11) :5135-5145

[5] Structural, half -metallic magnetism and elastic properties of the KMnQ2 (Q=O, S, Se, Te) chalcogenides from first -principles calculations [J].

Benmakhlouf, A. ;

Bentabet, A. ;

Bouhemadou, A. ;

Maabed, S. ;

Benghia, A. ;

Khenata, R. ;

Bin-Omran, S. .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2016, 408 :199-205

[6] FINITE ELASTIC STRAIN OF CUBIC CRYSTALS [J].

BIRCH, F .

PHYSICAL REVIEW, 1947, 71 (11) :809-824

[7]

Blaha P., 2002, WIEN2K AUGMENTED PLA

[8] On the stability of crystal lattices. I [J].

Born, M .

PROCEEDINGS OF THE CAMBRIDGE PHILOSOPHICAL SOCIETY, 1940, 36 :160-172

[9] A class of Pb-free double perovskite halide semiconductors with intrinsic ferromagnetism, large spin splitting and high Curie temperature [J].

Cai, Bo ;

Chen, Xi ;

Xie, Meiqiu ;

Zhang, Shengli ;

Liu, Xuhai ;

Yang, Jinlong ;

Zhou, Wenhan ;

Guo, Shiying ;

Zeng, Haibo .

MATERIALS HORIZONS, 2018, 5 (05) :961-968

[10] Cs2NaVCl6: A Pb-Free Halide Double Perovskite with Strong Visible and Near-Infrared Light Absorption [J].

Cao, Xiangrong ;

Kang, Lei ;

Guo, Shaoxing ;

Zhang, Minggang ;

Lin, Zheshuai ;

Gao, Jianhua .

ACS APPLIED MATERIALS & INTERFACES, 2019, 11 (42) :38648-38653

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