[PDF] Top 20 First principles simulation of functional materials interfaces
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First principles simulation of functional materials interfaces
... the interfaces in ...of materials can pave the way for new devices with improved ...using first principles simulation method to find new behaviors at their ... See full document
129
First Principles Calculations of Schottky Barrier Heights of Monolayer Metal/6H SiC{0001} Interfaces
... metal/6H-SiC{0001} interfaces on the metal species such as Al, Ti, Fe, Co, Ni, Cu, Pt and Au, systematically, using ab initio DFT calculations, following our previous ab initio ...terminated interfaces for ... See full document
6
Influence of Interface Structure on Schottky Barrier Heights of α Al2O3(0001)/Ni(111) interfaces: A First Principles Study
... functions of the two materials, although the work function of each material is not so exactly defined. Experimentally, the Fermi-level pinning to some specific state in the band gap is often observed. The MIGS-CNL ... See full document
5
A First Principles Simulation Framework for the Interactions between a Si(001) Surface and a Scanning Probe
... Throughout the calculations, total energy and atomic forces are calculated using density functional theory [22], which is implemented in the CASTEP code [23]. Results reported in [17] showed that in general both ... See full document
9
The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation
... dynamics simulation within the framework of density functional ...the simulation that the spontaneous dissociation processes of H 2 O molecules occur on the Fe 3 O 4 (111) surfaces and the partial ... See full document
11
First-Principles Studies Of Solar Cell Materials: Absorption, Carrier Lifetime And Non-Linear Optical Effect
... Monte-Carlo simulation [60, 138, 139] suggest that the molecule can rotate in a relatively short time scale, which may result in dynamic disorder although the issue of order and disorder is still an open ... See full document
142
First-Principles and Molecular Dynamics Studies of Ferroelectric Oxides: Designing New Materials for Novel Applications
... to visit the potential energy minimum of the opposite polarization, yet not strong enough for the polarization to flip back. Shorter dissipation times can help to remove the excess energy from the soft mode by coupling ... See full document
231
First Principles Investigation of Technologically and Environmentally Important Nano-Structured Materials and Devices
... The results presented in this work were obtained using plane-wave pseudopotential, density functional theory (DFT). We used the local density approximation (LDA) with Perdew-Zunger (PZ) exchange-correlation ... See full document
278
First Principles Studies of Magnetic Oxides, Spin-Driven Ferroelectricity, and the Effect of Polarization in the Chemistry of Functional Heterointerfaces
... 62], functional magnetic and optical materials [63, 64], and electrocatalytic biosensors ...density functional theory (DFT) has faced fun- damental challenges due to the inherent limitations in the ... See full document
271
First Principles Study of Molecule/Al Interfaces
... From the above results of the vertical and parallel adsorptions described in Figs. 3 and 5, the molecule/metal adhesion can be interpreted as due to the presence of highly C-H polarized bonds, which induce electrostatic ... See full document
5
Interfaces and Space Charge in Polymeric Insulating Materials (invited)
... the interfaces is affected by several factors such as contact pressure, temperature and smoothness of the ...surfaces. Interfaces without microscopic cavity do not exist and some surface scratches in micron ... See full document
12
First-principles study of the Fe
... We performed additional calculations which support this finding. This means that we computed PDOS-curves relating to the 3Fe | 5MgO system under variation of the in-plane lattice parameter (see Fig. 5). We also observe ... See full document
16
First principles study of the struc
... In general in DFT, one expects the Kohn-Sham HOMO energy to correspond to the system vertical IP. 26 This condi- tion however is not satisfied by approximated exchange and correlation functionals because of the ... See full document
11
Theory of the Bulk Photovoltaic effect in oxides, and First-Principles Computational Design of Materials with Bulk Dirac Points
... As we have seen, the transition between topological and trivial insulating phases is marked by a three-dimensional Dirac point. In addition to driving systems through this state, it is also of interest itself. We expect ... See full document
223
User interfaces and discrete event simulation models
... we first have to establish what kind of interaction paradigms may provide simulation model developers with more affective and efficient simulation modelling ... See full document
276
First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes
... All calculations are performed based on the density functional theory [7] using plane-wave basis sets [8] as implemented in the Quantum Espresso package [9]. The exchange-correlation interaction is treated using ... See full document
5
Principles Matter: Policy Making Based on First Principles
... ida House of Representatives, a set of five principles provided me both focus and discipline when my party gained majority status in the Florida Legislature after a 120-year [r] ... See full document
19
Improvement of Sliding Performance for Ball on Disc Tribo Partners Using Graphite Like Carbon Solid Lubricant Coating
... 207 Materials Sciences and Applications and so rubbing induced graphitization was taken place with function as more slippery rather than ...transfer materials. In addition, the sliding interfaces ... See full document
19
Principles and Procedures for Self-Access Materials
... universal principles should derive from the beliefs about language acquisition and development shared by the materials developers and agreement should be reached before the materials design process ... See full document
16
Electronic and Lattice Properties of Layered Hexagonal Compounds Under Anisotropic Compression: A First Principles Study
... We have investigated the wurtzite and hexagonal compounds (w- and h-BN, AlN, ZnO) under various compression conditions using the first-principles molecular dynamics (FPMD) method. Applying anisotropic compression ... See full document
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