Density functional theory calculations of structural, electronic and optical properties of LaPO4:Eu

2014 ◽  
Vol 36 (9) ◽  
pp. 1506-1510 ◽  
Author(s):  
Xiaoyan Wang ◽  
Xin Wang ◽  
Wei Liu ◽  
Chaohong Liu ◽  
Zhongju Zhang
2018 ◽  
Vol 2018 ◽  
pp. 1-9 ◽  
Author(s):  
Daniel Fritsch

In recent years, much effort has been devoted to replace the most commonly used piezoelectric ceramic lead zirconate titanate Pb[ZrxTi1−x]O3 (PZT) with a suitable lead-free alternative for memory or piezoelectric applications. One possible alternative to PZT is sodium niobate as it exhibits electrical and mechanical properties that make it an interesting material for technological applications. The high-temperature simple cubic perovskite structure undergoes a series of structural phase transitions with decreasing temperature. However, particularly the phases at room temperature and below are not yet fully characterised and understood. Here, we perform density functional theory calculations for the possible phases at room temperature and below and report on the structural, electronic, and optical properties of the different phases in comparison to experimental findings.


2016 ◽  
Vol 4 (42) ◽  
pp. 10082-10089 ◽  
Author(s):  
Xianping Chen ◽  
Xiang Sun ◽  
D. G. Yang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  

The structure along with the electronic and optical properties of a SiGe/BN monolayer heterostructure were theoretically researched using density functional theory calculations.


2016 ◽  
Vol 4 (31) ◽  
pp. 7406-7414 ◽  
Author(s):  
Xianping Chen ◽  
Junke Jiang ◽  
Qiuhua Liang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  

The electronic and optical properties of a hydrogenated/fluorinated SiC heterobilayer were systematically investigated by using density functional theory calculations.


Author(s):  
Asadollah Bafekry ◽  
Daniela Gogova ◽  
Mohamed M. Fadlallah ◽  
Nguyen V. Chuong ◽  
Mitra Ghergherehchi ◽  
...  

The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C3N, BC3 and h-BN monolayers are investigated using van der Waals density functional theory calculations.


2016 ◽  
Vol 4 (38) ◽  
pp. 8962-8972 ◽  
Author(s):  
Junke Jiang ◽  
Qiuhua Liang ◽  
Shengli Zhang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  

The electronic and optical properties of graphane/silicane and fhBN/silicane nanosheets were systematically investigated using density functional theory calculations.


2016 ◽  
Vol 4 (29) ◽  
pp. 7004-7012 ◽  
Author(s):  
Xianping Chen ◽  
Junke Jiang ◽  
Qiuhua Liang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  

The electronic and optical properties of silicene/g-ZnS heterobilayers were systematically investigated by using density functional theory calculations.


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