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
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties

scholarly journals Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study

2018 ◽  
Vol 2018 ◽  
pp. 1-9 ◽  
Author(s):  
Daniel Fritsch
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Lead Zirconate Titanate ◽  
Density Functional ◽  
Room Temperature ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Sodium Niobate ◽  
Functional Theory ◽  
Electronic And Optical Properties

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.

SiGe/h-BN heterostructure with inspired electronic and optical properties: a first-principles study

2016 ◽  
Vol 4 (42) ◽  
pp. 10082-10089 ◽  
Author(s):  
Xianping Chen ◽  
Xiang Sun ◽  
D. G. Yang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
First Principles Study

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

Tunable electronic structure and enhanced optical properties in quasi-metallic hydrogenated/fluorinated SiC heterobilayer

2016 ◽  
Vol 4 (31) ◽  
pp. 7406-7414 ◽  
Author(s):  
Xianping Chen ◽  
Junke Jiang ◽  
Qiuhua Liang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties

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

Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
Daniela Gogova ◽  
Mohamed M. Fadlallah ◽  
Nguyen V. Chuong ◽  
Mitra Ghergherehchi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Doped Graphene ◽  
C And N

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.

Tuning the electronic and optical properties of graphane/silicane and fhBN/silicane nanosheets via interfacial dihydrogen bonding and electrical field control

2016 ◽  
Vol 4 (38) ◽  
pp. 8962-8972 ◽  
Author(s):  
Junke Jiang ◽  
Qiuhua Liang ◽  
Shengli Zhang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Electrical Field ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Dihydrogen Bonding ◽  
Field Control

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

The electronic and optical properties of silicene/g-ZnS heterobilayers: a theoretical study

2016 ◽  
Vol 4 (29) ◽  
pp. 7004-7012 ◽  
Author(s):  
Xianping Chen ◽  
Junke Jiang ◽  
Qiuhua Liang ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties

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

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