Electronic Structure of Ordered Double Perovskite Ba2CoWO6

被引：5

作者：

Ray, Rajyavardhan ^{[1
,2
]}

Himanshu, A. K. ^{[2
]}

Brajesh, Kumar ^{[3
]}

Choudhary, B. K. ^{[4
]}

Bandyopadhyay, S. K. ^{[2
]}

Sen, Pintu ^{[2
]}

Kumar, Uday ^{[5
]}

Sinha, T. P. ^{[6
]}

机构：

[1] Indian Inst Technol, Dept Phys, Kanpur 208016, Uttar Pradesh, India

[2] Ctr Variable Energy Cyclotron, Nanostructured & Adv Mat Lab, Kolkata 700064, India

[3] Veer Kunwar Singh Univ, Dept Phys, Ara 802301, Bihar, India

[4] Ranchi Univ, Univ Dept Phys, Jharkhand 834001, India

[5] IISER, Dept Phys Sci, Mohanpur 741252, India

[6] Bose Inst, Dept Phys, Kolkata 700042, India

来源：

SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B | 2014年 / 1591卷

关键词：

Double Perovskite; Optical band-gap; Kubelka-Munk function; Electronic Structure; Density Functional theory;

D O I：

10.1063/1.4872887

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Ba2CoWO6 (BCoW) has been synthesized in polycrystalline form by solid state reaction at 1200 degrees C. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis of the XRD pattern. The crystal structure is cubic, space group Fm-3m (No. 225) with the lattice parameter, a = 8.210. Optical band-gap of the present system has been calculated using the UV-Vis Spectroscopy and Kubelka-Munk function, it's value being 2.45 eV. A detailed study of the electronic properties has also been carried out using the density functional theory (DFT) techniques implemented on WIEN2k. Importance of electron-electron interaction between the Co ions leading to half-metallic behavior, crystal and exchange splitting together with the hybridization between O and Co, W has been investigated using the total and partial density of states.

引用

页码：1155 / 1157

页数：3

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