搜索结果: 1-15 共查到“first principles”相关记录50条 . 查询时间(0.125 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...
Dielectric and magnetic proper ties of BiFe1-4x/3TixO3 ceramics with iron vacancies:Experimental and first-principles studies
Ceramics Vacancies Ozone Iron group ions X-ray diffraction
2016/12/2
BiFe1-4x/3TixO3 (x = 0-0.2) ceramics with Fe vacancies created by nonstioichiometric compositions were synthesized to study their crystal structures, dielectric, and ferromagnetic behavior...
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 calculations of the electronic structure of open-shell condensed matter systems
First-principles calculations electronic structure open-shell matter systems
2012/2/24
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure ...
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...
A first-principles investigation on the effects of magnetism on the Bain transformation of $α$-phase FeNi systems
first-principles investigation effects magnetism Bain transformation $α$-phase FeNi systems
2012/2/24
The effects of magnetism on the Bain transformation of $\alpha$-phase FeNi systems are investigated by using the full potential linearized augmented plane wave (FLAPW) method based on the generalized ...
First principles study on the structure and STM image of acetylene adsorption on Ge(0 0 1)
First principles study structure and STM image acetylene adsorption Ge(0 0 1)
2014/5/28
The adsorption of acetylene on Ge(0 0 1) is investigated by first-principles calculations. The calculations of total energy and simulations of scanning tunneling microscopic images consistently show t...
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....
First principles study on the structure and STM image of acetylene adsorption on Ge(0 0 1)
First principles study structure STM image acetylene adsorption on Ge(0 0 1)
2014/5/28
The adsorption of acetylene on Ge(0 0 1) is investigated by first-principles calculations. The calculations of total energy and simulations of scanning tunneling microscopic images consistently show t...
First-Principles Study of the Optical Properties of SrHfO3
Optical Properties, SrHfO3, WIEN2k, FP-LAPW, DFT, GGA
2013/1/30
The optical properties of SrHfO3,were studied by first principle using the density functional theory.The dielectric functions and optical constants are calculated using the full potential–linearized a...
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...