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We consider theoretically the possibility of coexisting ferroelectric and metallic altermagnetic order, which has recently been predicted in insulating and semiconducting systems via ab initio calculations. Solving self-consistently a…
The presence of macroscopic phase separation into superconducting and magnetic phases in LaFeAsO$_{1-x}$F$_x$ (LFAOF) and CaFe$_{1-x}$Co$_x$AsF (CFCAF) is demonstrated by muon spin rotation (muSR) measurement across their phase boundaries…
Identifying and characterizing systems with coupled and competing interactions is central to the development of physical models that can accurately describe and predict emergent behavior in condensed matter systems. This work demonstrates…
A single crystalline system typically stabilizes a unique state for spin ordering below a critical temperature. Certain materials exhibit multiple magnetic states, driven by structural phase transitions under varying thermodynamic…
Two-dimensional (2D) magnetic transition metal compounds with atomic thickness exhibit intriguing physics in fundamental research and great potential for device applications. Understanding the correlations between their macrosopic magnetic…
Rutile CrO$_2$ is an important half-metallic ferromagnetic material, which is also widely used in magnetic recording. In an attempt to find the conditions, which lead to the increase the Curie temperature ($T_{\rm C}$), we study…
We investigate the phase diagram of the \tj Model on a triangular lattice using a Variational Monte-Carlo approach. We use an extended set of Gutzwiller projected fermionic trial wave-functions allowing for simultaneous magnetic and…
We investigate the dynamics of Fe adatoms and dimers deposited on the Cu(111) metallic surface in the presence of spin-orbit coupling, within time-dependent density functional theory. The \textit{ab initio} results provide…
We have studied ferromagnetic metal/topological insulator bilayer system to understand magnetization dynamics of ferromagnetic metal (FM) in contact with a topological insulator (TI). At magnetic resonance condition, the precessing…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t' - t" - {t_ \bot } - {J^ * } - {J_ \bot }$-model has been…
Low dimensional magnetism has been powerfully boosted as a promising candidate for numerous applications. The stability of the long-range magnetic order is directly dependent on the electronic structure and the relative strength of the…
Based on ab initio calculations we determine the features and relative stability of different models proposed to describe the $(2 \times 2)$-FeO(111) reconstruction. Our results suggest that both wurtzite and spinel-like environments are…
Motivated by the recent experimental observation of long range ferromagnetic order at a relatively high temperature of 200K in the Fe-doped ZnGa$_2$O$_4$ semiconducting spinel, we propose a possible mechanism for the observed ferromagnetism…
Two-dimensional chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H,…
Two perovskite-derived materials, CaCu3Mn4O12 and CaCu3Ti4O12, have drawn much recent interest due to their magnetoresistive, dielectric, and magnetoelectronic characteristics. Here we present initial theoretical insights into each of these…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
We report the discovery of a ferroelectric ground state below 4.5 K in highly underdoped La_2CuO_(4+x) accompanied by slow charge dynamics which develop below T~40 K. An anisotropic magnetoelectric response has also been observed,…
In a recent study Viskadourakis et al. discovered that extremely underdoped La_2CuO_(4+x) is a relaxor ferroelectric and a magnetoelectric material at low temperatures. It is further observed that the magnetoelectric response is anisotropic…
Double perovskites Sr2FeOsO6 and Ca2FeOsO6 show puzzling magnetic properties, the former a low-temperature antiferromagnet while the later a high-temperature insulating ferrimagnet. Here, in order to understand the underlying mechanism, we…