Effects of octahedral tilting on the electronic structure and optical properties of d0 double perovskites A2ScSbO6 (A=Sr,Ca)

2017 ◽  
Vol 705 ◽  
pp. 497-506 ◽  
Author(s):  
Rajyavardhan Ray ◽  
A.K. Himanshu ◽  
Pintu Sen ◽  
Uday Kumar ◽  
Manuel Richter ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Double Perovskites ◽  
Octahedral Tilting

scholarly journals Systematic investigation of the magneto-electronic structure and optical properties of new halide double perovskites Cs2NaMCl6 (M = Mn, Co and Ni) by spin polarized calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26277-26287 ◽  
Author(s):  
Shabir Ahmad Mir ◽  
Dinesh C. Gupta
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Crystal Field ◽  
Systematic Investigation ◽  
Double Perovskites ◽  
Half Metallicity ◽  
Spin Polarized ◽  
Unpaired Electrons ◽  
D Orbitals

The unpaired electrons in the crystal field splitted d-orbitals of the M-site constituents are responsible for the half metallicity and magnetic character of the halide double perovskites.

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

scholarly journals Controlling the non-linear optical properties of MgO by tailoring the electronic structure

2020 ◽  
Vol 126 (3) ◽  
Author(s):  
Mukhtar Hussain ◽  
Hugo Pires ◽  
Willem Boutu ◽  
Dominik Franz ◽  
Rana Nicolas ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

Electronic structure and optical properties of spinel structure Zn1-xNixAl2O4 nanopowders synthesized by sol-gel method

2021 ◽  
pp. 138582
Author(s):  
Qiang Lu ◽  
Zhiqiang Wei ◽  
Xiaojuan Wu ◽  
Shangpan Huang ◽  
Meijie Ding ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Spinel Structure ◽  
Sol Gel ◽  
Gel Method ◽  
Sol Gel Method
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