First-Principle
Ion structure in warm dense matter: benchmarking solutions of hypernetted chain equations by first principle simulations
... The structural properties of warm dense matter (WDM) provide the basis for a general understanding of such diverse systems as giant gas planets [1, 2], laser-heated solids and imploding capsules of hydrogen during ...
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Effect of Monovacancy Defects on Adsorbing of CO, CO2, NO and NO2 on Carbon Nanotubes: First Principle Calculations
... positions: first on the vacant position of removing a carbon atom, second on one of the three dangling carbon atoms and the third position on one carbon atom far away from the vacancy ...
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Band Gap Engineering by Carbon doping in Boron Nitride Nanoribbons: First Principle study
... The BNNRs with bare zigzag edges have modulated electronic properties under the presence of electric field i.e. metallic semiconducting half-metallic [11]. The BNNRs with one bare N edge and other H-terminated B edge ...
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Electronic Structure and Carrier Mobilities of Arsenene and Antimonene Nanoribbons: A First Principle Study
... been proposed as new members of group-V nanostruc- tures [17–21]. These As/Sb nanosheets have a different buckling structure from phosphorene, which prefer to the blue-P-like structure rather than the black-P one [18, ...
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Lattice dynamics of Ga1−xMnx N and Ga1−xMnx As by first principle calculations
... 13. Gonze X, Amadon B, Anglade PM, Beuken JM, Bottin F, Boulanger P, Bruneval F, Caliste D, Caracas R, Côté M, Deutsch T, Genovese L, Ghosez P, Giantomassi M, Goedecker S, Hamann DR, Hermet P, Jollet F, Jomard G, Leroux ...
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Accurate, First Principle Study of Electronic and Related Properties of the Ground State of Li2Se
... local density approximation (LDA) potential. As per the BZW-EF method, our implementation of the linear combination of atomic orbitals entailed the per- formance of successive, self-consistent calculations with ...
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Properties of homo and hetero Schottky junctions from first principle calculations
... ϕ = ϕ − χ − ϕ . (2) The change due to chemical bonding across the junction leads to charge transfer that can in a first approximation be treated as a surface dipole with a corresponding interface potential given ...
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Connection between the Principles of Thermodynamics and the Conservation Laws: Physical Meaning of the Principles of Thermodynamics
... the first principle of thermodynamics relates to the balance conservation law for energy and linear momentum that appears to be non-commutative and describe the non-equilibrium state of thermodynamic ...
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First Principle Study of Cubic SrMO3 Perovskites (M = Ti, Zr, Mo, Rh, Ru)
... = Ti, Zr, Mo, Rh, Ru) using the first principle approach within Density functional theory. The results have been calculated using local density approximation (LDA) method. It is found that the calculated ...
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First Principle Studies on the Ga and As Doping of Germanane Monolayer
... The first principle calculation is implemented in CASTEP (Cambridge Serial Total Energy Package) code [30] [31] [32] by plane wave pseudopotential me- thod based on density functional ...
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First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO3)2 Materials for Naval SONAR
... In 1915 to 1940, there was little progress in development of sonar devices. In 1940, the US sonars typically consisted of a magnetostrictive transducer and an array of nickel tubes connected to a 1-foot-diameter steel ...
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First Principle Calculations of Transition Metal Oxide, AgAlO2, as Active Photocatalyst: Sustainable Alternative Sources of Energy
... Dissociation of water into hydrogen and oxygen using solar energy and metallic oxide semiconductor to produce hydrogen as clean energy has been a mission of mankind for many years. The important point to achieve this ...
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First Principle Study of Electronic Structure, Chemical Bonding and Optical Properties of 5-azido-1H-tetrazole
... First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of ...
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First-principle Study on Sr-doped LiNi0.5Mn1.5O4
... depend on the temperature and atomosphere ,as well as the other conditions in the heat treatment process.The structural results demonstrate that employing the ordered crystal structure of materials to build mode will be ...
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Is Brexit an opportunity to reform the European Parliament? Bruegel Policy Contribution Issue n˚2 | 2017, 27 January 2017
... votes across party groups, because of differing national voting patterns. For example, while 35 percent of Germany’s European Parliament seats went to the conservative European People’s Party (EPP) group in the 2014 ...
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EXPERIMENTAL DESIGN OF CAPACITANCE REQUIRED FOR SELF EXCITED INDUCTION GENERATOR
... message, first retrieve the local data matching will match the success message back along the original path transmitted to the initial node; choose the neighbor continues to spread message search depth is ...
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Is Brexit an opportunity to reform the European Parliament? Bruegel Policy Contribution Issue n˚2 | 2017, 27 January 2017
... votes across party groups, because of differing national voting patterns. For example, while 35 percent of Germany’s European Parliament seats went to the conservative European People’s Party (EPP) group in the 2014 ...
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The principle of goodness and reality situating a fundamental ethical principle
... For one example: persistently, reports arrive of “moral” behaviour in animals. I am compelled to insert the quotes around “moral” because normal academic and philosophical assumptions (prejudices?) distinguish between ...
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Product Support Strategy Based on Availability
... the principle of first-come-first-served on the faulty parts to be repaired regardless of the batch repair problem;(2) the failure between the various products are independent of each other, product ...
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Assessment of the last-in-first out principle of access for managing the connection of distributed wind generators
... connected DG unit to curtail its active power output first during a network constraint, if further curtailment is required the second generator reduces its output. LIFO defines a priority stack that governs ...
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