Electronic structure of mesoionic compounds. The classification problem by Mariia Kyrpa, Sergiy Kovalenko, Volodymyr Ivanov

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The effect of synthesis time on morphology and electronic structure of polyaniline by I. A. Lobov, I. K. Shulus

“…The paper investigates the morphology and electronic structure change of polyaniline as a function of the synthesis time. …”
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Induced Representation Method in the Theory of Electron Structure and Superconductivity by V. G. Yarzhemsky

“…It is shown that the application of theorems of induced representations method, namely, Frobenius reciprocity theorem, transitivity of induction theorem, and Mackey theorem on symmetrized squares, makes simplifying standard techniques in the theory of electron structure and constructing Cooper pair wavefunctions on the basis of one-electron solid-state wavefunctions possible. …”
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Electronic Structure and Momentum Density of BaO and BaS by R. Kumar, B. K. Sharma, G. Sharma

“…The electronic structure and electron momentum density distribution in BaO and BaS are presented using Compton spectroscopy. …”
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Effect of Vacancy Defects on the Electronic Structure and Optical Properties of GaN by Lili Cai, Cuiju Feng

“…The effect of gallium vacancy (VGa) and nitrogen vacancy (VN) defects on the electronic structure and optical properties of GaN using the generalized gradient approximation method within the density functional theory were investigated. …”
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The influence of oxygen as impurity substitution defects on the electronic structure of binary graphene by V. V. Bolotov, V. A. Sachkov

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Electronic Structure and Optical Properties of GaAs1-xBix Alloy by Xindong You, Renjie Zhou

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Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations by Hamsa Naji Nasir, Mudar A. Abdulsattar, Hayder M. Abduljalil

“…Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work. …”
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The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study by Lucy Cusinato, Stefano Evangelisti, Thierry Leininger, Antonio Monari

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Topological electronic structure and transport properties of the distorted rutile-type WO2 by Yuto Muramatsu, Daigorou Hirai, Mitsuaki Kawamura, Susumu Minami, Yoshitaka Ikeda, Takahiro Shimada, Keita Kojima, Naoyuki Katayama, Koshi Takenaka

“…First-principles calculations revealed Dirac nodal lines (DNLs) near the Fermi energy in the electronic structure when spin–orbit interactions (SOIs) were absent. …”
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Effect of defects such as vacancy with oxygen and adsorbed oxygen on electronic structure of graphene plane by V. A. Sachkov

“…Numerical calculations are performed using the «ab initio» method for a graphene plane with defects in the zone electronic structure. The analysis of the dependence of the main parameters of the zone electronic structure: the width of the band gap, and the mobility of free charge carriers depending on the concentration and type of defect. …”
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The influence of Van der Waals interaction on electronic structure of coupled graphene planes by V. V. Bolotov, V. A. Sachkov

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Electronic Structure and Magnetic Coupling of Pure and Mg-Doped KCuF3 by Fausto Cargnoni, Simone Cenedese, Paolo Ghigna, Mario Italo Trioni, Marco Scavini

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Comparison of Electronic Structure and Magnetic Properties of Few Layer Graphene and Multiwall Carbon Nanotubes by Sekhar Chandra Ray

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Optimizing electronic structure through point defect engineering for enhanced electrocatalytic energy conversion by Wei Ma, Jiahao Yao, Fang Xie, Xinqi Wang, Hao Wan, Xiangjian Shen, Lili Zhang, Menggai Jiao, Zhen Zhou

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Study on the Electronic Structures and Optical Properties in Four Directions of Si-NWs Modified by Oxygen Atoms by Xue-Ke Wu, Song Zhang, Yan-Lin Tang

“…In this work, the first-principles study based on density functional theory was applied to investigate the geometries, electronic structures, and optical properties in four directions of the Si-NWs surface, which are modified by oxygen atoms. …”
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Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones by A. Shukla, Sadhana Matth, Raghavendra Pal, S. S. A. Warsi, Himanshu Pandey

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Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al by Qun Li, Tengchao Gao, Kuo Zhang, Xiangming Che, Guolong Ni

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Non-metallic iodine single-atom catalysts with optimized electronic structures for efficient Fenton-like reactions by Junjun Pei, Jianbin Liu, Kaixing Fu, Yukui Fu, Kai Yin, Shenglian Luo, Deyou Yu, Mingyang Xing, Jinming Luo

“…This configuration features a distinctive C-I coordination that optimizes the electronic structure of the nitrogen-adjacent carbon sites. …”
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Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory by Falko Schmidt, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, W. G. Schmidt, Arno Schindlmayr

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