First-principles study on electronic structure, optical properties and doping-induced half metallicity in double perovskite Bi2CuCrO6

被引：5

作者：

Zu, Ningning ^{[1
]}

Zhang, Qi ^{[1
]}

Zhang, Min ^{[1
]}

Hao, Jiuyuan ^{[1
]}

Liu, Xiangmei ^{[1
]}

Li, Rui ^{[1
]}

机构：

[1] Qiqihar Univ, Coll Sci, Dept Phys, Qiqihar 161006, Peoples R China

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2021年 / 303卷

基金：

中国国家自然科学基金;

关键词：

Double perovskite; Magnetic ground state; Doping; Half metal; Computer simulation; AB-INITIO; CURIE-TEMPERATURE;

D O I：

10.1016/j.jssc.2021.122521

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We performed a study on Bi2CuCrO6 by the density functional theory. The calculated results suggest that Bi2CuCrO6 is a A-type antiferromagnet and a semiconductor. The absorption coefficient of Bi2CuCrO6 can reach up to 10(5)-10(6) cm(-1), and the peak reflectivity to 0.6. After doping with Pb, the system experiences a transition from A-type antiferromagnetic phase to ferrimagnetic phase, and the d-orbital occupancy of Cr changes due to the injection of holes. Therefore, BiPbCuCrO6 displays a half metallic nature, and it would be a promising material for spintronics.

引用

页数：6

共 42 条

[1] Insight into pressure tunable structural, electronic and optical properties of via DFT calculations [J].

Ali, Malak Azmat ;

Ullah, Rehan ;

Murad, Shah ;

Dar, Sajad Ahmad ;

Khan, Afzal ;

Murtaza, G. ;

Laref, A. .

EUROPEAN PHYSICAL JOURNAL PLUS, 2020, 135 (03)

[2] First principles calculations for structural, elastic, mechanical, electronic and optical properties of CsYbCl3 [J].

Ali, Malak Azmat ;

Wahab, Arjumand ;

Gulana ;

Murtaza, G. ;

Khan, Afzal .

MATERIALS RESEARCH EXPRESS, 2019, 6 (06)

[3] Designed ferromagnetic, ferroelectric Bi2NiMnO6 [J].

Azuma, M ;

Takata, K ;

Saito, T ;

Ishiwata, S ;

Shimakawa, Y ;

Takano, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (24) :8889-8892

[4]

Blaha P., 2001, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties

[5] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[6] Moderate to large magneto-optical signals in high Tc double perovskites [J].

Das, Hena ;

De Raychaudhury, Molly ;

Saha-Dasgupta, T. .

APPLIED PHYSICS LETTERS, 2008, 92 (20)

[7] Investigation of the high Curie temperature in Sr2CrReO6 -: art. no. 092408 [J].

De Teresa, JM ;

Serrate, D ;

Ritter, C ;

Blasco, J ;

Ibarra, MR ;

Morellon, L ;

Tokarz, W .

PHYSICAL REVIEW B, 2005, 71 (09)

[8] NEW CLASS OF MATERIALS - HALF-METALLIC FERROMAGNETS [J].

DEGROOT, RA ;

MUELLER, FM ;

VANENGEN, PG ;

BUSCHOW, KHJ .

PHYSICAL REVIEW LETTERS, 1983, 50 (25) :2024-2027

[9] Ab initio study of cubic complex Bi2CrCuO6 perovskite [J].

Fajardo, F. ;

Cardona, R. ;

Tellez, D. A. Landinez ;

Rodriguez M., J. Arbey ;

Roa-Rojas, J. .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2008, 320 (14) :E111-E113

[10] Possible half-metallic antiferromagnetism in an iridium double-perovskite material [J].

Ghimire, Madhav Prasad ;

Wu, Long-Hua ;

Hu, Xiao .

PHYSICAL REVIEW B, 2016, 93 (13)

← 1 2 3 4 5 →