Structural And Electronic Properties Of Poly(vinyl Alcohol) Using Density Functional Theory

被引：2
|
作者：
Dabhi, Shweta [1 ]
Jha, Prafulla K. [1 ]
机构：
[1] Maharaja Krishnakumasinhji Bhavnagar Univ, Dept Phys, Bhavnagar 364001, 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：
Poly(vinyl alcohol); Density functional theory; Structural; Electronic;
D O I：
10.1063/1.4872878
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The first principles calculations have been carried out to investigate the structural, electronic band structure density of states along with the projected density of states for poly(vinyl alcohol). Our structural calculation suggests that the poly(vinyl alcohol) exhibits monoclinic structure. The calculated structural lattice parameters are in excellent agreement with available experimental values. The band structure calculations reveal that the direct and indirect band gaps are 5.55 eV and 5.363 eV respectively in accordance with experimental values.
引用
收藏
页码：1133 / 1134
页数：2
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