First-principles Study of Electronic and Dielectric Properties of Polyoxymethylene

被引：2

作者：

Sreepad, H. R. ^{[1
]}

Hembram, K. P. S. S. ^{[2
]}

Waghmare, Umesh V. ^{[2
]}

机构：

[1] Govt Coll Autonomous, Mandya 571401, Karnataka, India

[2] Jawaharlal Nehru Ctr Adv Sci Res, Bangalore 560064, Karnataka, India

来源：

SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B | 2011年 / 1349卷

关键词：

Polyoxymethylene; DFT; Dielectric constant; phonons; Electronic density of states;

D O I：

10.1063/1.3606135

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structure of orthorhombic Polyoxymethylene has been simulated using first-principles. Its structural parameters have been studied. Calculation of Electronic Density of States in the material shows that the material is an insulator with a band gap of 3.51 eV. Phonon frequencies and dielectric constant have been computed. Effect of change in volume of unit cell on the value of dielectric constant has been studied

引用

页码：871 / +

页数：2

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