搜索结果: 1-9 共查到“凝聚态物理学 first principles”相关记录9条 . 查询时间(0.125 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 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...
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 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 Materials Study for Spintronics: MnAs and MnN
First-Principles Materials Spintronics MnAs MnN
2010/10/21
We report ab-initio all electrons density- functional calculations for the electronic structure of the compounds MnAs and MnN, in the zinc-blende phase. They are potential materials for use in fabrica...
First Principles Modeling of Nanostructures
First principles pseudopotentials density functional theory real-space methods nanostructures semiconductor clusters Si quantum dots dielectric screening
2010/4/12
Among the various theoretical tools for investigating microscopic material properties, ab initio (first principles) methods based on density functional theory and pseudopotentials have had a very good...