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Impact of biaxial and uniaxial strain on VO
Darshana Wickramaratne, Noam Bernstein, I. I. Mazin
Using first-principles calculations we determine the role of compressive and tensile uniaxial and equibiaxial strain on the structural, electronic and magnetic properties of VO…
A key role of correlation effects in the Lifshitz transition in SrRuO
Mark E. Barber, Frank Lechermann, Sergey V. Streltsov +8
Uniaxial pressure applied along an Ru-Ru bond direction induces an elliptical distortion of the largest Fermi surface of SrRuO, eventually causing a Fermi surface topologic…
prediction of a two-dimensional variant of the iridate IrO
Andriy Smolyanyuk, Markus Aichhorn, I. I. Mazin +1
We propose an insulating 2D phase of IrO, predicted by evolutionary algorithms. The predicted phase is a van der Waals crystal, in which Ir forms a trian…
Novel Fe-based superconductor LaFe2As2 in comparison with traditional pnictides
I. I. Mazin, Makoto Shimizu, Nayuta Takemori +1
The recently discovered Fe-based superconductor (FeBS) LaFe2As2 seems to break away from an established pattern that doping FeBS beyond 0.2e/Fe destroys superconductivity. LaFe2As2…
Magnetization process of atacamite: a case of weakly coupled sawtooth chains
L. Heinze, H. O. Jeschke, I. I. Mazin +17
We present a combined experimental and theoretical study of the mineral atacamite CuCl(OH). Density functional theory yields a Hamiltonian describing anisotropic sawtooth c…
The role of defects in the metal-insulator transition in VO and VO
Darshana Wickramaratne, Noam Bernstein, I. I. Mazin
The vanadates VO and VO are prototypical examples of strongly correlated materials that exhibit a metal-insulator transition. While the phase transitions in these mater…