搜索结果: 1-15 共查到“物理学 first principles”相关记录27条 . 查询时间(0.068 秒)
First-principles study on the magnetic properties in Mg dooped BiFeO3 with and without oxygen vacancies
Vacancies Magnesium Magnetic moments Antiferromagnetism Band gap
2016/12/2
The magnetic properties of Mg-doped BiFeO3 (BFO) with and without oxygen vacancies are studied through first-principles calculations. The Mg-doping prefers to occupy the ferromagnetic planes and produ...
First-principles method for high-$Q$ photonic crystal cavity mode calculations
First-principles method high-$Q$ photonic crystal cavity mode calculations Optics
2012/4/24
We present a first-principles theory to compute radiation properties of ultra-high quality factor photonic crystal (PC) cavities using a basis of bound PC waveguide states. This method is used to comp...
First-principles Analysis of Photo-current in Graphene PN Junctions
First-principles Analysis Photo-current Graphene PN Junctions
2012/2/29
We report a first principles investigation of photocurrent generation by graphene PN junctions. The junctions are formed by either chemically doping with nitrogen and boron atoms, or by controlling ga...
Predicting Zonal Flows -- A Comprehensive Reynolds-Stress Response-Functional from First-Principles-Plasma-Turbulence Computations
Reynolds-Stress First-Principles-Plasma-Turbulence
2011/8/31
Turbulence driven zonal flows play an important role in fusion devices since they improve plasma confinement by limiting the level of anomalous transport. Current theories mostly focus on flow excitat...
First principles investigation of Bi$_6$Ti$_4$O$_{17}$: oxide ferroelectricity with a low band gap
First principles investigation low band gap
2010/11/25
We report first principles studies of the hypothetical compound Bi6Ti4O17, which is an alternate stacking of the ferroelectric Bi4Ti3O12. We find that this compound is ferroelectric, similar to Bi4Ti3...
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
First-principles GW calculations for fullerenes fullerenes porphyrins phtalocyanine
2010/11/23
We evaluate the performances of ab initio GW calculations for the ionization energies and HOMOLUMOgaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications,...
New structural model for GeO2/Ge interface: A first-principles study
New structural model for GeO2/Ge interface first-principles study
2010/11/24
First-principles modeling of a GeO2/Ge(001) interface reveals that sixfold GeO2, which is derived from cristobalite and is different from rutile, dramatically reduces the lattice mismatch at the inter...
Anisotropic spin Hall effect from first principles
Anisotropic spin Hall effect first principles
2010/11/22
We report on first principles calculations of the anisotropy of the intrinsic spin Hall conductivity (SHC) in nonmagnetic hcp metals and in antiferromagnetic Cr. For most of the metals of this study w...
Influence of tetragonal distortion on the magnetic and electronic properties of the Heusler compound Co2TiSn from first principles
Influence of tetragonal distortion magnetic and electronic properties first principles
2010/11/22
Using the full potential linearized augmented plane wave plus local orbitals method we determine ab-initio the lattice parameters of tetragonally distorted Co2TiSn in the L21 structure. The tetragonal...
Electronic properties of new low-temperature superconductors: 3.3K (Ni2P2)(Sr4Sc2O6) and 2.7K (Ni2As2)(Sr4Sc2O6) from first principles
Superconducting (Ni2P2)(Sr4Sc2O6) (Ni2As2)(Sr4Sc2O6) structural electronic properties Fermi surface
2010/11/25
Based on first-principle FLAPW-GGA calculations, we have investigated structural and electronic properties of the recently synthesized tetragonal (space group P4/nmm) nickel-based pnictide oxide super...
First-principles predictions of low-energy phases of multiferroic BiFeO3
First-principles predictions multiferroic BiFeO3
2010/11/17
We used rst-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are mos...
First Principles Calculation of Field Emission from Carbon Nanotubes With Nitrogen and Boron Doping
First Principles Calculation Field Emission Carbon Nanotubes Nitrogen Boron Doping
2010/11/24
We investigate the eld emission properties of nitrogenated and boronated carbon nanotubes using time-dependent density functional theory, were the wave function propagation is performed using the Cra...
First-principles modeling of the interactions of iron impurities with graphene and graphite
First-principles modeling of the interactions graphene graphite
2010/11/19
Results of first principles modelling of interactions graphene and graphite with iron
impurities predict the colossal difference between these two carbon allotropes. Insertion
of the iron atoms betw...
First-principles investigation of dynamical properties of molecular devices under a steplike pulse
First-principles investigation dynamical properties of molecular devices
2010/11/22
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states ...
First Principles Study of Si/Ge Core-Shell nanowires under external uniaxial strain
First Principles Study Si/Ge Core-Shell nanowires external uniaxial strain
2010/11/11
Density-functional theory based first principles calculations are performed to study the effects of external uniaxial strain on the electronic states of Si/Ge core-shell nanowires along the [110] dire...