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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 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....
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...
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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