DFT, first principles
First Principles DFT Study of Hydrogen Storage on Graphene with La Decoration
... The properties of hydrogen storage on graphene with La decoration are investigated using a first- principles plane-wave pseudopotential method based on the density functional theory in this pa- per. The ...
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Effect of H on the crystalline and magnetic structures of the YCo3 H(D) system I YCo3 from neutron powder diffraction and first principles calculations
... numerical fitting of the NPD data taken at 50 K and studied by first-principles DFT calculations. The NPD data refines unambiguously to the ferrimagnetic state. However, in the ab initio ...
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First Principles Study of 30H BN Polytypes
... in the DFT-LDA calculations. All band gaps of calculated 30H-BN polytype structures are indirect. VBM of 30H- BN(ABC—ACB) is the point. This is a typical feature of p-states in sp 3 -bonded III-V and VI-VI ...
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First principles methods using CASTEP
... It has recently been shown how to calculate NMR chemi- cal shifts in both molecules and solids within DFT and using pseudopotentials to describe the core-valence inter- actions [15]. The approach is based on gauge ...
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Elastic Constants of AlLi from First Principles
... potential method code for the solution of the electronic ground state of periodic systems with the wave functions expanded in plane wave basis using a technique based on the density functional theory (DFT). 43,44) ...
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First principles studies of multiferroic materials
... within DFT, but were rather kept frozen in the structure proposed either by Radaelli [103] or by Rodriguez [104], labelled in what follows as LT-M or by LT-O, ...any DFT prediction of the actual structural ...
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First principles study of the struc
... from DFT. The first task consists in writing an adequate tight-binding Hamilto- nian for the nanowires including electron-phonon coupling to a few relevant vibrational ...by DFT-B3LYP (the same of ...
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Ultrafast demagnetizing fields from first principles
... The first formulation of the spin dynamics problem in transition metal systems was given in Refs. [19,20] by Katsnel- son and Antropov, who laid down the foundation of density functional theory (DFT) -based ...
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First Principles Study of the Optical Properties of SrHfO3
... of first principles approaches, based upon a full solution of the quantum mechanical ground state of the electron system within the local-density approximation(LDA)to Kohn- Sham density functional theory ...
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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 ...
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First Principles Study of HE Decomp Energetics pdf
... DFT methods provide an accurate solution to the Schrodinger equation by postulating an appoximate functional relating charge density to energy. Modern functionals depend on the value of the charge density and its ...
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Values first software engineering:research principles in practice
... we first introduce the concept of Values-First SE and reflect on its implications for soft- ware ...the principles of values research in the SE decision making process and extracting lessons learned ...
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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 Informed Thermodynamics of CRUD Deposition.
... of first-principles calculations to experi- mental ...0K first-principles calculations with high temperature thermodynamics by redefining the reference chemical potentials of the constituent ...
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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 ...
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First-Principles Investigation of Titanium Nanoparticle Oxidation
... configurations. First prin- ciples molecular dynamics (MD) could be an alternative approach to access lower symmetry configurations but is extremely computationally challenging owing to the large number of atoms ...
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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 study of a molecular adsorption of fluorine on monolayer MoS2
... Functional Theory (DFT) [9, 10] implemented in the Quantum ESPRESSO [11] code. The Perdew- Burke-Ernzerhof (PBE) variant of the generalized gradient approximation (GGA) [12], incorporating van der Walls ...
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Strain Effect on the Electronic and Optical Properties of CdSe Nanowires
... that first-principles DFT calculations well performs when it comes to the simulations of CdSe nano-systems [26, 29, ...out DFT calculations to investigate the effect of strain on the band ...
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First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure
... As the representative shape-memory alloys (SMAs), NiTi alloys have been extensively applied in medicine, aerospace, automotive, electronics, machinery, and other industries [1–8], which ascribes to their excellent ...
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