搜索结果: 1-6 共查到“物理学 first-principles study”相关记录6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...
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...
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,...