搜索结果: 1-9 共查到“理学 First Principles Study”相关记录9条 . 查询时间(0.179 秒)
First-principles study on the magnetic properties in Mg dooped BiFeO3 with and without oxygen vacancies
Vacancies Magnesium Magnetic moments Antiferromagnetism Band gap
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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 of the Electronic and Magnetic Properties of Ce Doped SrMnO3
Colossal magnetoresistance Electronic structure First principles Perovskite
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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 Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
TiY2N@C80 Electronic structure Doping Chemical modification First-principles calculation
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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
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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
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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
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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...
A First-Principles Study of Cr Impurities in Iron
Iron-chromium alloys Hyperfine field Magnetic properties Electronic structure Transition metals
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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
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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
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2012/4/5
Wepresenta?rst-principlesstudy(localdensityapproximation)ofthestructuralprop-
ertiesofforsteriteunderpressure.Thishighlyanisotropicmagnesiumorthosilicateisthe
mostabundantphaseoftheEarth!flsupperman...