Please wait a minute...
Chin. Phys. B, 2020, Vol. 29(6): 066102    DOI: 10.1088/1674-1056/ab7da4
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory

Malak Azmat Ali1, G Murtaza2, A Laref3
1 Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat 19130, Khyber Pakhtunkhwa, Pakistan;
2 Materials Modeling Laboratory, Department of Physics, Islamia College Peshawar 25120, Khyber Pakhtunkhwa, Pakistan;
3 Department of Physics and Astronomy, College of Sciences, King Saud University, Riyadh, 11451 Kingdom of Saudi Arabia
Abstract  By employing the spin resolved density functional theory, half-metallic character is investigated in Cs2NpBr6 having a K2PtCl6-type structure. The results precisely predict the half-metallic behavior of Cs2NpBr6. In spin-down state it presents an indirect band gap, while in spin-up channel it turns metallic. The structure optimization confirms the half-metallic nature in ferromagnetic configuration. The calculated magnetic moment is 3 μB toward which the main contributor is the Np atom. Furthermore, all the computed results are compared with the available experimental and theoretical values. According to the present analysis, we recommend Cs2NpBr6 for spintronic applications.
Keywords:  half-metallic      ferromagnetic      magnetic moment      spintronics  
Received:  24 January 2020      Revised:  19 February 2020      Accepted manuscript online: 
PACS:  61.82.Fk (Semiconductors)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  75.30.Et (Exchange and superexchange interactions)  
  75.50.Gg (Ferrimagnetics)  
Fund: A. Laref was sponsored by the ‘Research Center of Female Scientific and Medical Colleges’, Deanship of Scientific Research, King Saud University.
Corresponding Authors:  Malak Azmat Ali     E-mail:  azmatupesh@gmail.com

Cite this article: 

Malak Azmat Ali, G Murtaza, A Laref Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory 2020 Chin. Phys. B 29 066102

[1] Chen J, Gao G Y, Yao K L and Song M H 2011 J. Alloys Compd. 509 10172
[2] Wolf S A, Awschalom D D, Buhrman R A, Daughton M, Molnár S V, Roukes M L, Chtchelkanova A Y and Treger D M 2001 Science 294 1488
[3] Fan L, Chen F and Chen Z Q 2019 J. Magn. Magn. Mater. 478 264
[4] Gao G Y, Yao K L, Şaşıoǧlu E, Sandratskii L M, Liu Z L and Jiang J L 2007 Phys. Rev. B 75 174442
[5] He J, Lyu P and Nachtigall P 2016 J. Mater. Chem. C 4 11143
[6] de Groot R A, Mueller F M, van Engen P G and Buschow K H J 1983 Phys. Rev. Lett. 50 2024
[7] Katsnelson M I, Irkhin V Y, Chioncel L, Lichtenstein A I and de Groot R A 2008 Rev. Mod. Phys. 80 315
[8] Felser C, Fecher G H and Balke B 2007 Angew. Chem. Int. Ed. 46 668
[9] Gao G Y and Yao K L 2013 Appl. Phys. Lett. 103 232409
[10] Li X Lv H, Dai J, Ma L, Zeng X C, Wu X and Yang J 2017 J. Am. Chem. Soc. 139 6290
[11] Faizan M, Khan S H, Murtaza G, Khan A and Laref A 2019 Int. J. Mod. Phys. B 33 1950072
[12] Faizan M, Khan S H, Khan A, Laref A and Murtaza G 2018 International Journal of Modern Physics B 32 1850270
[13] Magette M and Fuger J 1977 Inorg. Nucl. Chem. Lett. 13 529
[14] Brik M G and Kityk I V 2011 J. Phys. Chem. Solids 72 1256
[15] Sidey V 2019 J. Phys. Chem. Solids 126 310
[16] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[17] Blaha P et al. 2001 WIEN2k: An augmented plane wave+ local orbitals program for calculating crystal properties
[18] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] Dar S A, Srivastava V, Sakalle U K, Parey V and Pagare G 2017 Mater. Res. Express. 4 106104
[20] Sharma R, Dar S A and Mishra A B 2019 J. Alloys Compd. 791 983
[21] Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[22] Peters L, Marco I D, Thunström P, Katsnelson M I, Kirilyuk A and Eriksson O 2014 Phys. Rev. B 89 205109
[23] Siddique M, Rahman A U, Iqbal A, Haq B U, Azam S, Nadeem A and Qayyum A 2019 Int. J. Thermophys. 40 104
[24] Hussain M K, Hassan O T and Algubil A M 2018 J. Electronic Materials 47 6221
[25] Morales R, Basaran C A, Villegas J E, Navas D, Soriano N, Mora B, Redondo C, Batlle X and Schuller I K 2015 Phys. Rev. Lett. 114 097202
[26] Khandy S A and Gupta D C 2017 Materials Chemistry and Physics 198 380
[27] Abbad A, Benstaali W, Bentounes H A, Bentata S and Benmalem Y 2016 Solid State Commun. 228 36
[1] Magneto-volume effect in FenTi13-n clusters during thermal expansion
Jian Huang(黄建), Yanyan Jiang(蒋妍彦), Zhichao Li(李志超), Di Zhang(张迪), Junping Qian(钱俊平), and Hui Li(李辉). Chin. Phys. B, 2023, 32(4): 046501.
[2] Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K
Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[3] Magnetic triangular bubble lattices in bismuth-doped yttrium iron garnet
Tao Lin(蔺涛), Chengxiang Wang(王承祥), Zhiyong Qiu(邱志勇), Chao Chen(陈超), Tao Xing(邢弢), Lu Sun(孙璐), Jianhui Liang(梁建辉), Yizheng Wu(吴义政), Zhong Shi(时钟), and Na Lei(雷娜). Chin. Phys. B, 2023, 32(2): 027505.
[4] Enhancement of spin-orbit torque efficiency by tailoring interfacial spin-orbit coupling in Pt-based magnetic multilayers
Wenqiang Wang(王文强), Gengkuan Zhu(朱耿宽), Kaiyuan Zhou(周恺元), Xiang Zhan(战翔), Zui Tao(陶醉), Qingwei Fu(付清为), Like Liang(梁力克), Zishuang Li(李子爽), Lina Chen(陈丽娜), Chunjie Yan(晏春杰), Haotian Li(李浩天), Tiejun Zhou(周铁军), and Ronghua Liu(刘荣华). Chin. Phys. B, 2022, 31(9): 097504.
[5] Magnetic van der Waals materials: Synthesis, structure, magnetism, and their potential applications
Zhongchong Lin(林中冲), Yuxuan Peng(彭宇轩), Baochun Wu(吴葆春), Changsheng Wang(王常生), Zhaochu Luo(罗昭初), and Jinbo Yang(杨金波). Chin. Phys. B, 2022, 31(8): 087506.
[6] Half-metallicity induced by out-of-plane electric field on phosphorene nanoribbons
Xiao-Fang Ouyang(欧阳小芳) and Lu Wang(王路). Chin. Phys. B, 2022, 31(7): 077304.
[7] Large inverse and normal magnetocaloric effects in HoBi compound with nonhysteretic first-order phase transition
Yan Zhang(张艳), You-Guo Shi(石友国), Li-Chen Wang(王利晨), Xin-Qi Zheng(郑新奇), Jun Liu(刘俊), Ya-Xu Jin(金亚旭), Ke-Wei Zhang(张克维), Hong-Xia Liu(刘虹霞), Shuo-Tong Zong(宗朔通), Zhi-Gang Sun(孙志刚), Ji-Fan Hu(胡季帆), Tong-Yun Tong(赵同云), and Bao-Gen Shen(沈保根). Chin. Phys. B, 2022, 31(7): 077501.
[8] Current spin polarization of a platform molecule with compression effect
Zhi Yang(羊志), Feng Sun(孙峰), Deng-Hui Chen(陈登辉), Zi-Qun Wang(王子群), Chuan-Kui Wang(王传奎), Zong-Liang Li(李宗良), and Shuai Qiu(邱帅). Chin. Phys. B, 2022, 31(7): 077202.
[9] Voltage control magnetism and ferromagnetic resonance in an Fe19Ni81/PMN-PT heterostructure by strain
Jun Ren(任军), Junming Li(李军明), Sheng Zhang(张胜), Jun Li(李骏), Wenxia Su(苏文霞), Dunhui Wang(王敦辉), Qingqi Cao(曹庆琪), and Youwei Du(都有为). Chin. Phys. B, 2022, 31(7): 077502.
[10] Enhancement of magnetic and dielectric properties of low temperature sintered NiCuZn ferrite by Bi2O3-CuO additives
Jie Li(李颉), Bing Lu(卢冰), Ying Zhang(张颖), Jian Wu(武剑), Yan Yang(杨燕), Xue-Ning Han(韩雪宁), Dan-Dan Wen(文丹丹), Zheng Liang(梁峥), and Huai-Wu Zhang(张怀武). Chin. Phys. B, 2022, 31(4): 047502.
[11] The 50 nm-thick yttrium iron garnet films with perpendicular magnetic anisotropy
Shuyao Chen(陈姝瑶), Yunfei Xie(谢云飞), Yucong Yang(杨玉聪), Dong Gao(高栋), Donghua Liu(刘冬华), Lin Qin(秦林), Wei Yan(严巍), Bi Tan(谭碧), Qiuli Chen(陈秋丽), Tao Gong(龚涛), En Li(李恩), Lei Bi(毕磊), Tao Liu(刘涛), and Longjiang Deng(邓龙江). Chin. Phys. B, 2022, 31(4): 048503.
[12] Magnetoresistance effect in vertical NiFe/graphene/NiFe junctions
Pei-Sen Li(李裴森), Jun-Ping Peng(彭俊平), Yue-Guo Hu(胡悦国), Yan-Rui Guo(郭颜瑞), Wei-Cheng Qiu(邱伟成), Rui-Nan Wu(吴瑞楠), Meng-Chun Pan(潘孟春), Jia-Fei Hu(胡佳飞), Di-Xiang Chen(陈棣湘), and Qi Zhang(张琦). Chin. Phys. B, 2022, 31(3): 038502.
[13] Gilbert damping in the layered antiferromagnet CrCl3
Xinlin Mi(米锌林), Ledong Wang(王乐栋), Qi Zhang(张琪), Yitong Sun(孙艺彤), Yufeng Tian(田玉峰), Shishen Yan(颜世申), and Lihui Bai(柏利慧). Chin. Phys. B, 2022, 31(2): 027505.
[14] Skyrmion transport driven by pure voltage generated strain gradient
Shan Qiu(邱珊), Jia-Hao Liu(刘嘉豪), Ya-Bo Chen(陈亚博), Yun-Ping Zhao(赵云平), Bo Wei(危波), and Liang Fang(方粮). Chin. Phys. B, 2022, 31(11): 117701.
[15] Terahertz magnetic resonance in MnCr2O4 under high magnetic field
Peng Zhang(张朋), Kaibo He(贺凯博), Zheng Wang(王铮), Shile Zhang(张仕乐), Jianming Dai(戴建明), and Fuhai Su(苏付海). Chin. Phys. B, 2022, 31(10): 107502.
No Suggested Reading articles found!