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Register a new userCompeting structural instabilities in cubic perovskites
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We study the antiferrodistortive instability and its interaction with ferroelectricity in cubic perovskite compounds. Our first-principles calculations show that coexistence of both instabilities is very common. We develop a first-principles scheme to study the thermodynamics of these compounds when both instabilities are present, and apply it to SrTiO$_3$. We find that increased pressure enhances the antiferrodistortive instability while suppressing the ferroelectric one. Moreover, the presence of one instability tends to suppress the other. A very rich $P$--$T$ phase diagram results.
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Microscopic pathways of structural phase transitions are difficult to probe because they occur over multiple, disparate time and length scales. Using $in$ $situ$ nanoscale cathodoluminescence microscopy, we visualize the thermally-driven transition to the perovskite phase in hundreds of non-perovskite phase nanowires, resolving the initial nanoscale nucleation and subsequent mesoscale growth and quantifying the activation energy for phase propagation. In combination with molecular dynamics computer simulations, we reveal that the transformation does not follow a simple martensitic mechanism, and proceeds via ion diffusion through a liquid-like interface between the two structures. While cations are disordered in this liquid-like region, the halide ions retain substantial spatial correlations. We find that the anisotropic crystal structure translates to faster nucleation of the perovskite phase at nanowire ends and faster growth along the long nanowire axis. These results represent a significant step towards manipulating structural phases at the nanoscale for designer materials properties.
Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal phase of magnesium silicate perovskite. We show that the structure of the stable phase is well described by freezing in a small number of unstable phonons into the cubic phase. We use the frequencies of these unstable modes to estimate transition temperatures for cubic--tetragonal and tetragonal--orthorhombic phase transitions. These are investigated further to find that the coupling with the strain suggests that phonons give a better representation than rigid unit modes. The phonons of an intermediate tetragonal phase were found to be stable except for two rotational modes. The eigenvectors of the most unstable mode of each of the cubic and tetragonal phases account for all the positional parameters of the orthorhombic phase. The phase boundary for the orthorhombic--tetragonal transition intersects possible mantle geotherms, suggesting that the tetragonal phase may be present in the lower mantle.
We present a study of the magnetic order and the structural stability of two-dimensional quantum spin systems in the presence of spin-lattice coupling. For a square lattice it is shown that the plaquette formation is the most favourable form of static two-dimensional dimerization. We also demonstrate that such distortions may coexist with long range magnetic order, in contrast to the one-dimensional case. Similarly, the coupling to Einstein phonons is found to reduce, but not to eliminate the staggered magnetic moment. In addition, we consider the renormalization of the square lattice phonon spectrum due to spin-phonon coupling in the adiabatic approximation. Towards low temperatures significant softening mainly of zone boundary phonons is found, especially around the $(pi,0)$ point of the Brillouin zone. This result is compatible with the tendency to plaquette formation in the static limit. We also point out the importance of a magnetic pressure on the lattice due to spin-phonon coupling. At low temperatures, this results in a tendency towards shear instabilities of the lattice.
Microscopic structural instabilities of EuTiO3 single crystal were investigated by synchrotron x-ray diffraction. Antiferrodistortive (AFD) oxygen octahedral rotational order was observed alongside Ti derived antiferroelectric (AFE) distortions. The competition between the two instabilities is reconciled through a cooperatively modulated structure allowing both to coexist. The electric and magnetic field effect on the modulated AFD order shows that the origin of large magnetoelectric coupling is based upon the dynamic equilibrium between the AFD - antiferromagnetic interactions versus the electric polarization - ferromagnetic interactions.
Understanding the structural underpinnings of magnetism is of great fundamental and practical interest. Se_{1-x}Te_{x}CuO_{3} alloys are model systems for the study of this question, as composition-induced structural changes control their magnetic interactions. Our work reveals that this structural tuning is associated with the position of the supposedly dummy atoms Se and Te relative to the super-exchange (SE) Cu--O--Cu paths, and not with the SE angles as previously thought. We use density functional theory, tight-binding, and exact diagonalization methods to unveil the cause of this surprising effect and hint at new ways of engineering magnetic interactions in solids.
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