搜索结果: 1-15 共查到“理学 first principles”相关记录37条 . 查询时间(0.1 秒)
A first principles approach to understand the physics of precursory accelerating seismicity
seismicity fracture Benioff first principles
2015/8/24
Observational studies from rock fractures to earthquakes indicate that fractures and many large earthquakes are preceded by accelerating seismic release rates (accelerated seismic deformation). This i...
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 structures and circular dichroism spectra for the close-packed and the 7/2 motif of collagen
First principles structures circular dichroism spectra the 7/2 motif of collagen Biological Physics
2012/5/17
The recently proposed close-packed motif for collagen is investigated using first principles semi-empirical wave function theory and Kohn-Sham density functional theory. Under these refinements the cl...
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...
Elastic Tensor and Thermodynamic Property of Magnesium Silicate Perovskite from First-principles Calculations
Thermodynamic property Elastic property MgSiO3 perovskite
2012/4/5
The thermodynamic and elastic properties of magnesium silicate (MgSiO3) perovskite at high pressure are investigated with the quasi-harmonic Debye model and the first-principles method based on the de...
First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3
Colossal magnetoresistance Electronic structure First principles Perovskite
2012/4/5
The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us-ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles....
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 Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
TiY2N@C80 Electronic structure Doping Chemical modification First-principles calculation
2012/4/5
We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene (TiY2N@C80). Theoretical results indica...
Noncommutative oscillators from a Hopf algebra twist deformation. A first principles derivation
Noncommutative oscillators Hopf algebra twist deformation principles derivation
2011/3/3
Noncommutative oscillators are first-quantized through an abelian Drinfel’d twist deformation of a Hopf algebra and its action on a module. Several impor-tant and subtle issues making possible the qua...
Transverse conductance of DNA nucleotides in a graphene nanogap from first principles
DNA nucleotides graphene nanogap principles
2011/1/5
The fabrication of solid-state nanopores is becoming increasingly sophisticated. Recently, nanopores were successfully created in graphene and translocation of DNA has been demonstrated. Taken togethe...
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...