[PDF] Top 20 First principles studies of multiferroic materials
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First principles studies of multiferroic materials
... Due to the large unit-cell (80 atoms, needed to simulate the CE-type AFM ordering, along with a checkerboard arrangement of La and Ca cations) and the need of non-collinear spin magnetism (needed to simulate finite ... See full document
37
First-principles Studies of CO2 and NH3 Gas Molecules Adsorbed on Graphene Nanoribbons
... on GNRs. The electronic and transport properties are calculated using the combination of DFT and NEGF methods. In particular, the electronic properties such as density of state (DOS), electron density, and charge ... See full document
7
First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO3 by Different Approximations
... the materials, and the properties result from their elec- tronic ...the materials is fairly important to improve the electrical or optical functions for their new ... See full document
10
First Principles Studies of Interface Dielectric Properties of Polymer/metal-oxide Nanocomposites}
... Polymer nanocomposites are usually defined as the composites of polymers with dispersed inorganic nanofillers. The nanofiller can be an insulator, a semiconductor or a metal, and can have spherical, cylindrical, or flake ... See full document
96
Raman and Infrared Spectroscopic Studies on Li4RuH6 Combined with First Principles Calculations
... The authors would like to thank Ms. H. Ohmiya and Ms. N. Warifune for technical supports, and the use of SR16000 supercomputing resources at the Center for Computational Materials Science of the Institute for ... See full document
5
Investigating the use of first principles calculations for NMR studies of disorder in the solid state
... In some materials, positional (or topological) disorder, i.e., uncertainty regarding the position of atoms or groups of atoms within the solid may be present. The level of positional disorder in a solid can vary ... See full document
449
Principles and Procedures for Self-Access Materials
... international Materials Development Association) and has published many articles and books ...Openings, Materials Development in Language Teaching, Developing Materials for Language Teaching, ... See full document
16
First-principles study of the Fe
... comprehensive studies including the identification of both appropriate materials and optimized geometrical ...magnetic materials science to cull promising candidates from the pool of possible ... See full document
16
First-Principles Studies Of Solar Cell Materials: Absorption, Carrier Lifetime And Non-Linear Optical Effect
... cell materials have attracted tremendous research to improve their ...these materials, chalcogenides materials, inorganic perovskite and newly developed organometal halide perovskite have ... See full document
142
Electronic and Lattice Properties of Layered Hexagonal Compounds Under Anisotropic Compression: A First Principles Study
... A considerable number of theoretical and experimental studies have been made in high pressure physics. What seems to be lacking, however, is an approach for anisotropic compression. The anisotropic compression ... See full document
6
First principles simulation of functional materials interfaces
... Recently, an increasing number of studies have been carried out on the binary metal oxide, NiO, due to its interestingly diverse properties and promising technological applications. NiO, which is a wide energy gap ... See full document
129
First-Principles and Molecular Dynamics Studies of Ferroelectric Oxides: Designing New Materials for Novel Applications
... ferroelectric materials with similar lattice parameters (high ...novel materials with compositional variation, requiring the development of an alternative design ... See full document
231
Origin of ferroelectricity in the multiferroic barium fluorides BaM F4: A first principles study
... of multiferroic ma- ...of multiferroic materials, with the goal of exploring a broader range of non-oxide-based materials as candidates for magnetoelectric device ... See full document
8
Lithium Ion Migration in Li-Si alloys: From First Principles Studies
... Lithium ion diffusion behavior in crystalline [15, 16] and amorphous [17] Si is also studied from first principles calculations. The lithium migration energy barrier (~0.5 eV) and its dependence on the ... See full document
13
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
A CHEMICAL ROUTE TO THE SYNTHESIS OF Bi1-xMgxFeO3 (x=0.1 and x=0.07) NANOPARTICLE WITH ENHANCED ELECTRICAL PROPERTIES AS MULTIFERROIC MATERIAL
... vacancies coupled with the emergence of iron oxide during processing. It causes leakage of current. Single phase of BF without oxide phases has been difficult obtained because of the influence of thermodynamic and ... See full document
10
First principles study of the struc
... The first task consists in writing an adequate tight-binding Hamilto- nian for the nanowires including electron-phonon coupling to a few relevant vibrational ... 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
Phase transition and enhanced magneto dielectric response in BiFeO3 DyMnO3 multiferroics
... impurity phases results in high leakage current and poor/artifi- cial multiferroic properties. 4 BFO also decomposes into start- ing materials under high temperature. 6 Although, several synthesis ... See full document
11
Electric Control of Magnetization in Biferroic Heterostructures with Patterned Interfaces: A Phase-Field Micromagnetic Study.
... Multiferroic materials exhibit multiple ferroic orders ...these materials that poses ferromagnetic and ferroelectric order ...single-phase materials with direct coupling between the two ... See full document
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