[PDF] Top 20 Structural, electronic and optical properties of defect chalcopyrite CdGa2S4 and HgGa2S4 compounds by first principles
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Structural, electronic and optical properties of defect chalcopyrite CdGa2S4 and HgGa2S4 compounds by first principles
... The properties and underlying physics of certain materials are very important for the development of new devices as well as operating characteristics of such ...physical properties of such compounds ... See full document
9
Investigation of Structural, Elastic, Electronic and Optical Properties of Ternary KLiTe: A First Principles Study
... the structural, elastic, electronic and optical properties of KLiTe crystal using first-principles methods based on DFT within the generalized gradient approximation (GGA) method ... See full document
7
First principles study of structural, electronic and optical properties of half-heusler alloys LIMGN, NaMGN and KMGN
... the structural, electronic, optical and thermoelectric properties of the materials under this ...the structural parameters and our obtained results are in good agreement with available ... See full document
6
Structural, Electronic and Optical Properties of the Al2O3 Doped SiO2: First Principles Calculations
... each atom with an integer, ‘‘1’’—‘‘9’’ for Si, ‘‘10’’—‘‘15’’ for Al, and ‘‘16’’—‘‘42’’ for O atoms. The most probable oxygen coordination number for both Si and Al is four, which also agrees with previous studies. 13,14) ... See full document
6
First-principles study of structural, electronic and optical properties of AlN, GaN, InN and BN compounds
... physical properties, is also viewed promising candidate in the future optoelectronic device applications like “high-density data devices and undersea optical communication systems” ... See full document
38
First Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Li2CdGeS4
... 5.0 © 10 ¹ 7 eV/atom. To confirm the convergence of our calculations, we carefully investigate the dependences of the total energy on the cutoff energy and the k-point set mesh according to the Monkhorst-Pack grid. ... See full document
6
Electronic Structure of 1,3-dicarbomethoxy4,6-benzenedicarboxylic acid: Density Functional Approach
... of electronic properties, electronic charge density and optical ...properties. Electronic structure, electronic charge density and optical properties were ... See full document
17
Theoretical study of structural, electronic and optical properties of bismuth-selenide, bismuth-telluride and antimony-telluride/graphene heterostructure for broadband photodetector
... physical properties of materials can be characterized experimentally, in some cases it is difficult to furnish experiments with the required conditions for characterization or ...time. ... See full document
47
First Principles Study of the Structural and Electronic Properties of the ZnO/Cu2O Heterojunction
... the optical properties of the semiconductor which determine which fraction of the solar spectrum is utilized and its electrical proper- ties which determine the maximum efficiency of conversion into ... See full document
15
First Principles Investigation of FeCo Alloy: Electronic and Optical Properties Study
... The FeCo structure is based on body-centered cubic lattice that is described in the space group Im-3m (229). The geometry optimization is performed with zero applied pressure to investigate the structural ... See full document
5
First Principles Study of the Optical Properties of SrHfO3
... of first principles approaches, based upon a full solution of the quantum mechanical ground state of the electron system within the local-density approximation(LDA)to Kohn- Sham density functional theory ... See full document
6
Strain Effect on the Electronic and Optical Properties of CdSe Nanowires
... the electronic, ther- mal, and optical properties of CdSe NWs as well [25, ...micro- electronic and optoelectronic nanodevices, often work under the existence of ...various structural, ... See full document
6
Electronic and Structural Properties of Li3AlP2 and Li3AlAs2 from First Principles
... electronic and optical properties of these compounds [5]. Our calculated results could serve as a reference for fu- ture theoretical and experimental works on these com- pound. The rest of ... See full document
5
First-principles GGA+U Study on Structural and Electronic Properties in LiMn0.5Ni0.5O2, LiMn0.5Co0.5O2 and LiCo0.5Ni0.5O2
... underlying structural and electronic properties of lithium transition metal oxides are very complex, but are crucial to the complete understanding of the physical nature of cathode ...structures, ... See full document
14
First principal studya of structural, electronic and thermodynamic properties of KTaO3-perovskite.
... thermal properties are monitored in the temperature range from 0 to 500 K at various pressures from 0 to 10 GPa , where the quasi- harmonic model is probably valid, since we are far from the melting ... See full document
5
Synthesis, Structural and Optical Properties of Zns Nano-Particles
... In the present investigation for the preparation of ZnS nano particle by co-precipitation method has been used and its structural and optical proper ties has been discussed briefly. High luminescence yields ... See full document
6
Electronic Properties of Epitaxial Graphene: A First Principles Study.
... The Raman scattering spectroscopy is a technique which can be used to study the vibration modes in crystal. The incident laser light interacts with molecular vibrations, phonons or other excitations in the system, ... See full document
123
Electronic and Lattice Properties of Layered Hexagonal Compounds Under Anisotropic Compression: A First Principles Study
... This remarkable difference in the changes in lattice properties between BN and the other two compounds (AlN, ZnO) is related to their relative ionicities. The ionicity of AlN and ZnO is higher than that of ... See full document
6
Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO3 Rhombohedral Perovskite
... We firstly calculate the structural and elastic properties using FP-LAPW and PPs-PW methods. Figure 2 shows the variation of the total energy as a function of volume and fitted to a Murnaghan equation of ... See full document
7
Unusual structural and electronic properties of porous silicene and germanene: insights from first principles calculations
... Dirac-like electronic structures are still present in these buckled sheets ...particular electronic proper- ties? To address these issues, we perform a comprehensive first-principles ... See full document
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