Theoretical investigation of phonon modes related to first Brillouin zone centre and properties of double perovskites Ba2MWO6 (M=Mg, Zn, Cd)

被引：8

作者：

Kushwaha, A. K. ^{[1
]}

Haddou, A. ^{[2
]}

Mishra, S. P. ^{[1
]}

Chauhan, Shivali ^{[3
]}

Khenata, R. ^{[4
]}

Ahmed, R. ^{[5
,6
]}

Bin Omran, S. ^{[7
]}

Bouhemadou, A. ^{[8
]}

机构：

[1] KN Govt PG Coll, Dept Phys, Gyanpur, Bhadohi 221304, UP, India

[2] Univ Sidi Bel Abbes Algeria, Fac Exact Sci, Dept Phys, Sidi Bel Abbes 2200, Algeria

[3] MSJ Govt Coll, Dept Phys, Bharatpur 321001, Raj, India

[4] Univ Mascara, Dept Technol, Lab Phys Quant & Modelisat Math LPQ3M, Mascara 29000, Algeria

[5] Univ Punjab, Ctr High Energy Phys, Quaid E Azam Campus, Lahore 54590, Pakistan

[6] Univ Teknol Malaysia, Fac Sci, Dept Phys, Johor Baharu 81310, Johor, Malaysia

[7] King Saud Univ, Coll Sci, Dept Phys & Astron, POB 2455, Riyadh 11451, Saudi Arabia

[8] Univ Setif 1, Lab Developing New Mat & Their Characterizat, Setif 19000, Algeria

来源：

COMPUTATIONAL CONDENSED MATTER | 2023年 / 34卷

关键词：

Double perovskite structure; Raman and infrared phonons; Elastic constants; Theoretical model; THERMODYNAMIC PROPERTIES; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; AB-INITIO; BA2MGWO6; NI;

D O I：

10.1016/j.cocom.2022.e00758

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this research work, we investigate phonon modes related to the first Brillouin zone centre of double perov-skites Ba2MgWO6, Ba2ZnWO6, and Ba2CdWO6. Besides, Debye temperature, elastic constants, and elastic prop-erties are also evaluated. These investigations are carried out by employing a theoretical model based on the six parameters bond-bending force constant. From our calculations, we found the strength of the first-neighbor interaction is higher as compared to the second and third neighbor's interatomic interactions. Our computed results corresponding to Young, Bulk, and Shear moduli and Debye temperature are found in a sequence Ba2CdWO6>Ba2ZnWO6>Ba2MgWO6. Moreover, all the examined double perovskite compounds reveal their ductile and elastically anisotropic nature. Our predicted results for frequencies of zone-centre phonons and elastic constants also show nice agreement with previously reported results.

引用

页数：9

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