Electronic, Structural and Vibrational Properties of GaP Diamondoids and Nanocrystals: A Density Functional Theory Study by Mudar Ahmed Abdulsattar, Bahjat B. Kadhim, Huda M. Jawad

“…The electronic, structural and vibrational properties of gallium phosphide diamondoids and nanocrystals were investigated using density functional theory at PBE/6-31(d) level, which included polarization functions. …”
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Theoretical Study of Pentacoordinated Lanthanide Single-Ion Magnets via Ab Initio Electronic Structure Calculation by Yu-Xi Wang, Yu-Fei Wang, Bing Yin

“…A theoretical study, based on ab initio electronic structure calculation, is performed in a group of 16 pentacoordinate Dy-SIMs. …”
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Simulation of Electronic Structure of Aluminum Phosphide Nanocrystals Using Ab Initio Large Unit Cell Method by Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

“…Ab initio restricted Hartree-Fock method coupled with the large unit cell method is used to determine the electronic structure and physical properties of aluminum phosphide (AlP) nanocrystals between 216 and 1000 atoms with sizes ranging up to about 3 nm in diameter. …”
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Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y) by H. Y. Xiao

“…Ab initio calculations have been performed on titanate pyrochlores A2Ti2O7 (A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) + U formalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. …”
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Electronic Structure of Single-Wall Silicon Nanotubes and Silicon Nanoribbons: Helical Symmetry Treatment and Effect of Dimensionality by Pavol Baňacký, Jozef Noga, Vojtech Szöcs

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Electronic Structure and Optical Properties of GaAs Doped with Rare-Earth Elements (Sc, Y, La, Ce, and Pr) by Yongrong Deng, Chunhong Zhang, Xinmao Qin, Wanjun Yan

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On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach by Jianjun Wang, Mohammad Mahdi Molla Jafari

“…The use of costly and complex direct density functional theory (DFT) simulation methods has been commonly used to determine subtle trends in spin-state ordering and inorganic bonding of inorganic materials and, in general, to predict the electronic structure properties of transition metal complexes. …”
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Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells by Umer Mehmood, Ibnelwaleed A. Hussein, Khalil Harrabi, Shakeel Ahmed

“…We also computed the electronic structure properties and absorption spectra of dye/(TiO2)8 systems to elucidate the electron injection efficiency at the interface. …”
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Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties by Reda M. El-Shishtawy, Shaaban A. Elroby, Abdullah M. Asiri, Rifaat H. Hilal

“…In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. …”
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Interpretable machine learning for stability and electronic structure prediction of Janus III–VI van der Waals heterostructures by Yudong Shi, Yinggan Zhang, Jiansen Wen, Zhou Cui, Jianhui Chen, Xiaochun Huang, Cuilian Wen, Baisheng Sa, Zhimei Sun

“…On the other hand, the R2, MAE, and RMSE value using the regression model for electronic structure prediction, based on band gap, achieves 0.927, 0.113, and 0.141 on the testing set, respectively. …”
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The change in electronic structure of oriented multilayer carbon nanotubes under action of pulsed ion beam of nanosecond duration by P. M. Korusenko, S. N. Nesov, S. N. Povoroznyuk

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Electronic Structure and Room Temperature of 2D Dilute Magnetic Semiconductors in Bilayer MoS2-Doped Mn by Sintayehu Mekonnen Hailemariam

“…The electronic structure and magnetic properties of manganese- (Mn-) doped bilayer (BL) molybdenum disulfide (MoS2) are studied using the density function theory (DFT) plus on-site Hubbard potential correction (U). …”
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Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory by Teshome Gerbaba Edossa, Menberu Mengasha Woldemariam

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The Impact of Carbon on Electronic Structure of N-Doped ZnO Films: Scanning Photoelectron Microscopy Study and DFT Calculations by Elzbieta Guziewicz, Sushma Mishra, Matteo Amati, Luca Gregoratti, Oksana Volnianska

“…<i>State-of-the-Art</i> spatial resolution (130 nm) allows for probing the electronic structure of single column of growth. The samples were cleaved under ultra-high vacuum (UHV) conditions to open atomically clean cross-sectional areas for SPEM experiment. …”
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Electronic Structure Engineering of Single‐Atom Tungsten on Vacancy‐enriched V3S4 Nanosheets for Efficient Hydrogen Evolution by Min Xi, Hua Zhang, Lingfeng Yang, Youyu Long, Yifan Zhao, Anran Chen, Qiaozhi Xiao, Tingting Liu, Xuechun Xiao, Guangzhi Hu

Subjects: “…electronic structure…”
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Tuning electronic structure and carrier transport properties through crystal orientation control in two-dimensional Dion-Jacobson phase perovskites by Byunggeol Kim, Jeehong Park, Donghee Kang, Na Eun Jung, Kitae Kim, Hongsun Ryu, Joon Ik Jang, Soohyung Park, Yeonjin Yi

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Electronic structure formed by Y2O3-doping in lithium position assists improvement of charging-voltage for high-nickel cathodes by Shijie Wang, Kang Liang, Hongshun Zhao, Min Wu, Junfeng He, Peng Wei, Zhengping Ding, Jianbin Li, Xiaobing Huang, Yurong Ren

“…To solve the above issues, the electronic structure is reconstructed by substituting Li+ ions with Y3+ ions. …”
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Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes by Zewdu Bezu Gemechu, Boobalan Maria Susai, Abi M. Taddesse, Endale Teju Bedada, R. Ramamoorthy

“…Theoretical investigations on ligand and metal complexes help to infer the electronic structure behavior of them. Molecular geometry and bond order analysis provides detailed information on the nature of chemical structure and bonding. …”
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Modern Interpretation of Periodic Phenomenon by G. N. Fadeev, Yu. A. Lebedev, N. N. Dvulichanskaya

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RECONSTRUCTION OF DIVACANCY IN ZIGZAG-BUCKLED SILICENE NANORIBBONS by Van Chinh Ngo, Nguyen Huu Hanh Pham, Thi Kim Quyen Nguyen, Thi Kim Loan Phan, Thanh Tra Vu

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