Zobrazeno 1 - 10
of 643
pro vyhledávání: '"Spaldin, Nicola A"'
We use symmetry analysis and density functional theory to show that changes in magnetic order at a surface with respect to magnetic order in the bulk can be generically determined by considering local magnetoelectric responses of the crystal. Specifi
Externí odkaz:
http://arxiv.org/abs/2412.06625
We show that the surface of a centrosymmetric, collinear, compensated antiferromagnet, which hosts bulk ferroically ordered magnetic octupoles, exhibits a linear magnetoelectric effect, a net magnetization, and a net electric dipole moment. Thus, the
Externí odkaz:
http://arxiv.org/abs/2411.12434
Autor:
Simmen, Edith, Spaldin, Nicola A.
Using density-functional theory, we demonstrate that the formal layer charges of the metallic samarium nickelate electrode influence the spontaneous ferroelectric polarization of the barium titanate in SmNiO$_3$/BaTiO$_3$ capacitors. We find that, de
Externí odkaz:
http://arxiv.org/abs/2409.17848
Autor:
Bhowal, Sayantika, Spaldin, Nicola A.
We investigate the role of electric toroidal dipoles in the prototypical ferroaxial materials NiTiO$_3$ and K$_2$Zr(PO$_4$)$_2$, which undergo ferroaxial structural phase transitions of order-disorder and displacive type, respectively. Using first-pr
Externí odkaz:
http://arxiv.org/abs/2407.08369
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO$_2$) of adding an empirical inter-atomic potential within the density-functional theory$+V$ (DFT$+V$) framework. We use the DFT$+V$ machinery founded on the ex
Externí odkaz:
http://arxiv.org/abs/2406.08947
We use first-principles density functional theory to investigate how the polar distortion is affected by doping in multiferroic hexagonal yttrium manganite, h-YMnO$_3$. While the introduction of charge carriers tends to suppress the polar distortion
Externí odkaz:
http://arxiv.org/abs/2406.01537
We perform first-principles density functional calculations to elucidate structural, electronic and magnetic properties at the interface of \ce{(0001)Cr2O3-(111)Pt} bilayers. This investigation is motivated by the fact that, despite the promise of \c
Externí odkaz:
http://arxiv.org/abs/2405.05020
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO$_2$) using an unconventional set of bond-centered orbitals as the basis of the correlated subspace. VO$_2$ is a prototypi
Externí odkaz:
http://arxiv.org/abs/2402.12798
Autor:
Catena, Riccardo, Spaldin, Nicola
We combine the non-relativistic effective theory of dark matter (DM) - electron interactions with linear response theory to obtain a formalism that fully accounts for screening and collective excitations in DM-induced electronic transition rate calcu
Externí odkaz:
http://arxiv.org/abs/2402.06817
We use a combination of first-principles density functional calculations and spin-dynamics simulations to explain the unusual diffuse inelastic neutron scattering in the hexagonal multiferroic yttrium manganite, YMnO$_3$. Using symmetry consideration
Externí odkaz:
http://arxiv.org/abs/2312.07449