first principles
First-principles study of solid methane at high pressure
... based first-principles calculations within the Generalized Gradient Approximations (GGA) have been performed by using Quantum Espresso ...the first, and then slowly as a function of elevated ...
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Dirac cone in α graphdiyne: a first principles study
... We investigate the Dirac cone in α-graphdiyne, which is a predicted flat one-atom-thick allotrope of carbon using first-principles calculations. α-graphdiyne is derived from graphene where two acetylenic ...
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First-Principles Investigation of Titanium Nanoparticle Oxidation
... gurations. First-principles molecular dynamics (MD) could be an alternative approach to access lower symmetry con fi gurations but is extremely computation- ally challenging owing to the large number of ...
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First principles simulation of functional materials interfaces
... dients for a successful fabricated spintronic device to have [24, 25]. However the structures of these half-metallic binary alloys are metastable. But growing metastable half metals (HM) on III-V semiconductors could ...
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First-principles Analysis of SiC/Al Composites Interface
... The first-principles calculation is a method based on density functional theory to determine the properties of materials such as geometry, electronic structure, thermodynamic properties and optical ...
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First-principles calculations of antimony sulphide Sb2S3
... the first-principles approach based on DFT [18] or experimental measurements have some issue as well because compare to the PBE- GGA, GGA functional constructed by Engel and Vosko usually show improvement ...
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First-Principles Informed Thermodynamics of CRUD Deposition.
... In traditional first-principles thermodynamics treatments of metal oxides using Eq. (1.1), GGA and GGA+U calculations are mixed and the chemical potential of oxygen is used as a parameter to make the ...
127
First Principles Studies of NiFeCrCoMn High Entropy Alloys.
... complementary first principles methods were used in the present study. The first was the Exact Muffin-Tin Orbital method combined with Coherent Potential Approximation (EMTO- ...
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Haitian Boat Interdiction and Return: First Asylum and First Principles of Refugee Protection
... Frelick, Bill (1993) "Haitian Boat Interdiction and Return: First Asylum and First Principles of Refugee Protection," Cornell International Law Journal : Vol.. 3, Article 6.[r] ...
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First Principles Study on the Stability and STM Image of Borophene
... the first-principles calculations, present study investigates the atomic structure, stability, and electronic properties of the most possible boron sheets grown on metal surface, namely, buckled triangular, ...
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First Principles Calculation of the Structure and Dielectric Properties of Bi2Ti2O7
... from first principles calculations may be expected since they tend to predict vibrational mode frequencies lower than experimental values, when a DFT hamiltonian is used; furthermore, sintered materials may ...
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Electronic Properties of Epitaxial Graphene: A First Principles Study.
... Graphene, as a promising candidate of future nanoelectronic devices for silicon replacement, attracts attentions from physicists, chemists and material engineers. Both in the fabrication process and in the working ...
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A First Principles Investigation of the Mechanical Properties of g TlN
... based first-principles studies in two steps, detailed in our previous work ...the first step, we use a least-squares fit of five stress-strain ...the first step, the components of the ...
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First Principles Study of the Optical Properties of SrHfO3
... by first–principles cal- culation. First-Principles calculation is one if the power- ful tools for carrying out the theoretical studies of the electronic and structure properties of ...
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First principles studies of multiferroic materials
... ferroelectrics, first-principles calculations have shown a remarkably high degree of accuracy, reliability, and predictive capability for the class of proper ...
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Boron Fullerenes: A First Principles Study
... To deepen the understanding of boron nanotubes and also boron cages it is important to know what the structure of the BS is. Several theoretical efforts [10–15], using first- principles methods, have been ...
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The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl
... Abstract: The Heusler alloy is with a ordered structure, in which the atoms are in specific location, and the alloy usually shows special character. The Co Mn Ni based Heusler alloys are all studied in many literature, ...
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First Principles Calculation of Defect and Magnetic Structures in FeCo
... required. First-principles calculations for defects provide not only electronic structures but also calculated values of several properties that can be directly compared with experimental ...
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First Principles Enhanced Electronic Band Structure of SrTiO
... First-principles calculations based on DFT and DF+U were used for electronic properties calculation of STO as implemented in QUANTUM ESPRESSO (QE) package. The calculation involved exchange and correlations ...
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First-principles study of the Fe
... systematic first principles study of Fe | MgO bilayer systems emphasizing the influence of the iron layer thickness on the geometry, the electronic structure and the magnetic ...
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