Related papers: The Microscopic Model of BiFeO$_3$
Despite the technological significance of the tetragonal PbTiO3 for the piezoelectric transducer industry, its high pressure behaviour is quite controversial as two entirely different scenarios, involving pressure induced (1) morphotropic…
We argue that the centrosymmetric $C2/c$ symmetry in BiMnO$_3$ is spontaneously broken by antiferromagnetic (AFM) interactions existing in the system. The true symmetry is expected to be $Cc$, which is compatible with the noncollinear…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
We report local probe investigations of the magnetic interaction between BiFeO3 films and a ferromagnetic Co0.9Fe0.1 layer. Within the constraints of intralayer exchange coupling in the Co0.9Fe0.1, the multiferroic imprint in the…
Magnetic phase transitions in multiferroic bismuth ferrite (BiFeO3) induced by magnetic field, epitaxial strain, and composition modification are considered. These transitions from a spatially modulated spin spiral state to a homogenous…
{\it Ab initio} potential energy and dipole moment surfaces are computed for sulfur trioxide (SO$_3$) at the CCSD(T)-F12b level of theory and appropriate triple-zeta basis sets. These surfaces are fitted and used, with a slight correction…
The correct stacking of hexagonal layers is used to obtain accurate estimates for the exchange and anisotropy parameters of the geometrically-frustrated antiferromagnet CuFeO$_2$. Those parameters are highly constrained by the stability of…
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS$_3$, and As$_2$S$_3$ monolayers as representative examples, we perform Kohn-Sham…
We present a comprehensive study on anisotropic magnetocaloric porperties of the van der Waals weak-itinerant ferromagnet Fe$_{3-x}$GeTe$_2$ that features gate-tunable room-temperature ferromagnetism in few-layer device. Intrinsic…
Recent neutron diffraction and NMR studies suggest that the incommensurately modulated spin cycloid structure of BiFeO3 is stable down to 4.2 K, whereas DC [M(T)] and AC [\c{hi} ({\omega}, T)] magnetization, and caloric studies have…
Highly-strained BiFeO3 exhibits a "tetragonal-like, monoclinic" crystal structure found only in epitaxial films (with an out-of-plane lattice parameter exceeding the in-plane value by >20%). Previous work has shown that this phase is…
Evidence from first-principles calculations indicates that excess electrons in BiFeO$_3$ form small polarons with energy levels deep inside the electronic band gap. Hence, $n$-type electronic transport could occur by hopping of small…
We present an experimental study of macroscopic and microscopic magnetic anisotropy of a spin tetramer system SeCuO$_3$ using torque magnetometry and ESR spectroscopy. Large rotation of macroscopic magnetic axes with temperature observed…
The idea of embedding and transmitting information within the fluctuations of the magnetic moments of spins (spin waves) has been recently proposed and experimentally tested. The coherence of spin waves, which describes how well defined…
A remarkably large magnetic anisotropy energy of 305 K is computed by quantum chemistry methods for divalent Fe$^{2+}$ $d^6$ substitutes at Li-ion sites with $D_{6h}$ point-group symmetry within the solid-state matrix of Li$_3$N. This is…
BiFeO$_3$ is the most famous multiferroic material, but it has no strong spontaneous magnetization due to its antiferromagnetism. Here we show that giant ferroelectric polarization and strong spontaneous magnetization can be both realized…
Bismuth ferrite (BiFeO3) is one of the most promising multiferroics with a sufficiently high ferroelectric (FE) and antiferromagnetic transition temperatures, and magnetoelectric (ME) coupling coefficient at room temperature, and thus it is…
Thermal equilibrium properties of nanoscale systems deviate from standard macroscopic predictions due to a non-negligible coupling to the environment. For anisotropic three-dimensional materials, we derive the mean force corrections to the…
Fe doping into BaTiO3, stabilizes the paraelectric hexagonal phase in place of the ferroelectric tetragonal one [P. Pal et al. Phys. Rev. B, 101, 064409 (2020)]. We show that simultaneous doping of Bi along with Fe into BaTiO3 effectively…
We study the anisotropy energy in a planar model for the Cu-O layers of the La2CuO4 investigated in previous works. The Tight-Binding (TB) potential of the model was extended out of the validity region with the purpose of incorporate it in…