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The Verwey transition in magnetite (Fe$_3$O$_4$) is the first metal-insulator transition ever observed and involves a concomitant structural rearrangement and charge-orbital ordering. Due to the complex interplay of these intertwined…
Using density functional theory, we study the lattice dynamical properties of magnetite (Fe$_3$O$_4$) in the high-temperature cubic and low-temperature monoclinic phases. The calculated phonon dispersion curves and phonon density of states…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
We investigated the series of temperature and field-driven transitions in LuFe$_2$O$_4$ by optical and M\"{o}ssbauer spectroscopies, magnetization, and x-ray scattering in order to understand the interplay between charge, structure, and…
Phases that go beyond dipolar ordering and into multipolar ordering have recently been observed in magneto-electric materials. The resulting phase diagram is commonly explained using the concept of competing orders and exact microscopic…
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+$U$ functional has been used for predicting properties of correlated materials by applying on-site effective Coulomb interactions to specific orbitals.…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
Electrical control of magnetization or magnetic control of polarization offers an extra degree of freedom in materials possessing both electric and magnetic dipole moments viz., magnetoelectric multiferroics. Microstructure with…
We have studied the low-frequency dielectric properties of the phase-separated manganite Pr0.7Ca0.3MnO3 as a function of applied magnetic field in the low temperature phase-separated state. The dielectric constant is strongly field…
We use a group theoretical approach to enumerate the possible couplings between magnetism and ferroelectric polarisation in the parent $Pm\bar{3}m$ perovskite structure. We show that third order magnetoelectric coupling terms must always…
The order parameters of the magnetic, charge and structural orders at half-doped manganites are identified. A corresponding Landau theory of the phase transitions is formulated. Many structural and thermodynamical behaviors are accounted…
It is shown that ferromagnetic ordering in metals is associated with an opening of the energy pseudogap. This energy pseudogap belongs to a d-band type in d-metals and to an sp-band type in f-metals. A relation between the magnetic energy…
By deriving a generalized Harper's equation, we investigate the effects of temperature $T$ and hole doping $\d$ on antiferromagnetically correlated electrons under the influence of an applied magnetic field. We obtain a phase diagram in a…
In this paper the structural, magnetic, and dielectric properties of langasite compound Pb$_3$TeMn$_3$P$_2$O$_{14}$ have been investigated as a candidate of short-range magnetic correlations driven development of dielectric anomaly above…
Polaron formation following optical absorption is a key process that defines the photophysical properties of many semiconducting transition metal oxides, which comprise an important class of materials with potential optoelectronic and…
Multifunctional materials can exhibit emergent behavior from the coupling of two or more different properties. For example, coupling between magnetic and ferroelectric order enables electrical control of the magnetic state, enabling for…
Multiferroic TbMnO3 is investigated using x-ray diffraction in high magnetic fields. Measurements on first and second harmonic structural reflections due to modulations induced by the Mn and Tb magnetic order are presented as function of…