搜索结果: 1-13 共查到“First principles study”相关记录13条 . 查询时间(0.078 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 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...
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...
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...
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...
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...
First-principles study of structural, electronic and elastic properties of Nb4AlC3
MAX phases Ab initio Structural properties Electronic properties Elastic properties Pressure effect
2010/6/30
Using First-principles calculations, we have studied the structural, electronic and elastic properties of Nb4AlC3, a new compound belonging to the MAX phases. Geometrical optimization of the unit cell...
期刊信息
篇名
First-principles study of electron-phonon coupling in hole- and electron-doped diamonds in the virtual crystal approximation
语种
英文
撰写或编译
撰写
作者
马琰铭,John S. Tse,等人
第一作者单位
吉林大学超硬材料国家重点实验室
刊物名称
Ph...
A First-Principles Study of Cr Impurities in Iron
Iron-chromium alloys Hyperfine field Magnetic properties Electronic structure Transition metals
2010/10/13
The first-principles molecular cluster discrete variational method (DV) is used to investigate the electronic structure and local magnetic properties of Cr impurities in bcc iron and Fe/Cr interfaces....
Diluted Magnetic Ga1 - xMnxN Alloys: a First-Principles Study
Diluted Magnetic Ga1 - xMnxN Alloys a First-Principles Study
2010/10/22
The utilization of the quantum properties of the electron spin wave function will allow the development of a new class of devices. The problem is still controversial and unsettled, even qualitatively,...
Crystal chemistry of forsterite: A first-principles study
Crystal chemistry forsterite first-principles study
2012/4/5
Wepresenta?rst-principlesstudy(localdensityapproximation)ofthestructuralprop-
ertiesofforsteriteunderpressure.Thishighlyanisotropicmagnesiumorthosilicateisthe
mostabundantphaseoftheEarth!flsupperman...