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搜索结果: 1-13 共查到first-principles study相关记录13条 . 查询时间(0.062 秒)
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...
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...
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....
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...
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...
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...
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...
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...
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...
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....
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,...
Wepresenta?rst-principlesstudy(localdensityapproximation)ofthestructuralprop- ertiesofforsteriteunderpressure.Thishighlyanisotropicmagnesiumorthosilicateisthe mostabundantphaseoftheEarth!flsupperman...

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