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Gladys Casiano-Jiménez, César Ortega-López, Jairo Arbey Rodríguez-Martínez, María Guadalupe Moreno-Armenta and Miguel J. Espitia-Rico
Poor electron-related cutting current in graphene-based field-effect transistors (FETs) can be solved by placing a graphene layer over a hexagonal boron nitride (BN) substrate, as established by Giovannetti et al. and other researchers. In order to produ...
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John P. Perdew, Jianwei Sun, Adrienn Ruzsinszky, Pál D. Mezei, Gábor István Csonka
Pág. 2 - 7
While most molecules and solids are spin-unpolarized, most chemically-active atoms are partly spin-polarized. As a result, the errors of the spin-dependence of a density functional are much more troublesome for atomization energies than they are for typi...
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Fredrik Nilsson and Ferdi Aryasetiawan
Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretica...
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Per Söderlind, Alexander Landa, Aurélien Perron, Emily E. Moore and Christine Wu
Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition...
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Per Söderlind, Aurélien Perron, Emily E. Moore, Alexander Landa and Tae Wook Heo
Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, a...
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Mauro Francesco Sgroi, Roberto Lazzaroni, David Beljonne and Daniele Pullini
A density functional theory (DFT) study has been carried out on transition metal phosphates with olivine structure and formula LiMPO4 (M = Fe, Mn, Co, Ni) to assess their potential as cathode materials in rechargeable Li-ion batteries based on their chem...
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Ágnes Nagy and Karlheinz Schwarz
The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in wh...
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Andrey A. Kistanov
Defects are an integral part of the structure of various two-dimensional materials (2D), including 2D transition-metal dichalcogenides. These defects usually govern their electronic properties. In this work, simulations based on the density functional th...
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Per Söderlind, Lin H. Yang, Alexander Landa and Amanda Wu
Elasticity, lattice dynamics, and thermal expansion for uranium and U?6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, ...
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Banglong Yu, Jun Dai, Qingdong Ruan, Zili Liu and Paul K. Chu
Carbon ion implantation was conducted on an AM60 magnesium alloy with fluences between 1 × 1016 and 6 × 1016 ions/cm2 and an energy of 35 keV. The microstructure and electrochemical properties of the samples were systematically characterized by X-ray pho...
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Haishen Huang, Kun Yang, Wan Zhao, Tingyan Zhou, Xiude Yang and Bo Wu
In this paper, the structure and the electronic and magnetic properties of VFeScZ (Z = Sb, As, P) series alloys are systematically studied based on the Perdew?Burke?Ernzerhof (PBE) generalized gradient approximation (GGA) calculation within the first-pri...
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Meixi Chen, James H. Hack, Xi Lin, Anderson Janotti and Robert L. Opila
The electrical passivation mechanism of benzoquinone-methanol solutions on silicon has been examined through the study of the silicon surface electronic structure. Surface photovoltage (SPV) measurements using both X-ray photoelectron spectroscopy (XPS) ...
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Alexander V. Nemukhin,Igor V. Polyakov,Alexander I. Moskovsky
Pág. 48 - 54
Numerical solution of the quantum mechanical Schrödinger equation is required to model electronic excitations in the light-harvesting photosynthetic complexes composed of up to millions of atoms. We demonstrate that the modern supercomputers can be used ...
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Neeraj Tomar, Geeta Rani, Vijaypal Singh Dhaka, Praveen K. Surolia, Kalpit Gupta, Eugenio Vocaturo and Ester Zumpano
The exponentially growing energy requirements and, in turn, extensive depletion of non-restorable sources of energy are a major cause of concern. Restorable energy sources such as solar cells can be used as an alternative. However, their low efficiency i...
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Ivan Shtepliuk
This paper presents a theoretical study on the effects of selected defects (oxygen vacancies and substitutional FeZn atoms) on the structural and electronic properties of a 2D ZnO/graphene heterostructure. Spin-polarized Hubbard- and dispersion-corrected...
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Dinara Akhmetsadyk, Arkady Ilyin, Nazim Guseinov and Gary Beall
SO2 (sulfur dioxide) is a toxic substance emitted into the environment due to burning sulfur-containing fossil fuels in cars, factories, power plants, and homes. This issue is of grave concern because of its negative effects on the environment and human ...
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Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov and Ismaila Dabo
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, dens...
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Bruno González-Soria, Francisco Delgado and Alan Anaya-Morales
Developments in ultrafast-spectroscopy techniques have revealed notably long-lived quantum coherence between electronic states in Fenna?Matthews?Olson complex bacteriochlorophylls, a group of molecules setting a nanoscale structure responsible of the coh...
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Mi-An Xue, Xiaoli Yuan, Cheng Zhong and Peng Wan
Co2Zr and Co2Ti are both cubic crystals with a Cu2Mg-type structure. The elastic, thermodynamic and electronic properties of the intermetallic compounds Co2Zr and Co2Ti are investigated by using ab initio plane-wave pseudopotential density functional the...
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Roman F. Nalewajski
Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy compon...
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