Ab initio study of oxygen vacancy effects on electronic and optical properties of NiO

MRS Advances ◽  
2016 ◽  
Vol 1 (37) ◽  
pp. 2617-2622 ◽  
Author(s):  
John Petersen ◽  
Fidele Twagirayezu ◽  
Pablo D. Borges ◽  
Luisa Scolfaro ◽  
Wilhelmus Geerts
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Optical Transition ◽  
Energy Levels ◽  
Density Functional Theory Calculations ◽  
Local Density Of States ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
O Vacancy

ABSTRACTDensity Functional Theory calculations of electronic and optical properties of NiO, with and without O vacancies, are the focus of this work. Two bands, one fully occupied and the other unoccupied, induced by an O vacancy, are found in the gap. These energy levels are identified and analyzed by means of a local density of states (LDOS) calculation, and notable crystal field splitting can be seen. The real and imaginary parts of the dielectric function are calculated, and an additional optical transition can be seen at lower energy, which can be attributed to the O vacancy induced state in the band gap.

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.

First-principles study of electronic and optical properties of solid-solution ZnO1−xSx

2017 ◽  
Vol 31 (23) ◽  
pp. 1750175 ◽  
Author(s):  
Margi Jani ◽  
Abhijit Ray
Keyword(s):  
Solid Solution ◽  
Density Functional Theory ◽  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Strong Localization

We investigated the electronic and optical properties of ZnO under the circumstances of isovalent anionic doping by sulfur. A pseudopotential implementation of density functional theory is applied within the local density approximation to examine the modification of band structure in wurtzite ZnO by sulfur substitution. Although Fermi level position does not change, a strong localization of Zn-[Formula: see text] orbital is found by S-doping. Optical properties and constants are found to strongly depend on the sulfur content at low photon energies.

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.

Modeling Optical Properties of Small Metallic Nanoparticles Based on Density Functional Theory

2007 ◽  
Author(s):  
Yi He ◽  
Taofang Zeng
Keyword(s):  
Optical Properties ◽  
Metallic Nanoparticles ◽  
Density Functional ◽  
Local Density ◽  
Incident Light ◽  
Tight Binding ◽  
Local Density Of States ◽  
Functional Theory ◽  
Hamilton Matrix ◽  
Different Diameters

Optical properties of silver nanoparticles with different diameters are investigated based on the electronic structures of component silver atoms. Within the frame of tight binding method, the local density of states of each silver atom is obtained through a recursive approach that extracts the required information directly from the Hamilton matrix. Then the interaction between the electric field of incident light and electrons in the nanoparticles is simulated to characterize their optical features and the size effects were interpreted according the results.

Study of Structural, Electronic and Optical Properties of Lanthanum Doped Perovskite PZT Using Density Functional Theory

2017 ◽  
Vol 864 ◽  
pp. 127-132 ◽  
Author(s):  
N.H. Hussin ◽  
Mohamad Fariz Mohamad Taib ◽  
Mohd Hazrie Samat ◽  
N. Jon ◽  
Oskar Hasdinor Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Refractive Index ◽  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Ferroelectric Materials ◽  
Good Prediction ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties

Ferroelectric materials of lanthanum (La) doped PbZrTiO3 (PLZT) were investigated via first principles study. The structural, electronic and optical properties of PLZT in tetragonal structure (P4mm space group) were performed in the framework of density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA) methods. The calculated results of structural properties of PLZT were seen to be approximately close to the experimental data. The results of the electronic part were covered with the calculation of energy band gap and density of states (DOS). The highest valence band (VB) which lies at the Fermi level (EF) was dominated by the O 2p at F point. The conduction band (CB) of PLZT occurred at G point, which was primarily dominated by Ti 3d mixed at Pb and La p-state. Whereas the optical part was covered with the refractive index and absorption. The refractive index, n and the extinction coefficient, k were calculated with respect to photon energy. Those results obtained could be such a good prediction in studying parameters and properties of new materials.

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.

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