Related papers: Antiferromagnetic Stabilization in Ti8O12
We report the observation of a field-induced transformation from the easy-plane antiferromagnetic structure to the easy-axis ferrimagnetic structure in a single crystal of TbFe_4.4Al_7.6 (tetragonal ThMn_12 structure) at 5 K. Such a…
Thin films of amorphous (a)-TiO2 are ubiquitous as photocatalysts, protective coatings, photoanodes and in memory application, where they are exposed to excess electrons and holes. We investigate trapping of excess electrons and holes in…
We investigate magnetic coupling between a monolayer of prototype single-molecule magnets Mn12 and a ferromagnetic Ni(111) substrate through S, using density-functional theory (DFT) and a DFT+U method. Our DFT and DFT+U calculations show…
As reported by Q. Huang et al. [Phys. Rev. Lett. 101, 257003 (2008)], neutron diffraction studies show an onset of antiferromagnetic order in BaFe2As2 associated with a tetragonal-to-orthorhombic distortion. We determine the group Cmca as…
We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure Prediction: Evolutionary Xtallography) and electronegativity-based…
The coexistence of ferromagnetism and superconductivity in RuSr$_2$GdCu$_2$O$_8$ was reported both from experiments (by Tallon et. al.) and first-principles calculations (by Pickett et. al.). Here we report that our first-principles…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
The magnetic susceptibility and magnetization of high quality single crystal beta-TeVO4 are reported. We show that this compound, made of weakly coupled infinite chains of VO5 pyramids sharing corners, behaves as a S = 1/2 one-dimensional…
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…
Numerous different crystal structures of Ta2O5 are reported in literature. Although experimentally and computationally obtained lattice parameters and mechanical properties are in excellent agreement there is a pronounced deviation when it…
The intersection between nonsymmorphic symmetry and electronic correlations has emerged as a platform for topological Kondo semimetallic states and unconventional spin textures. Here we report the synthesis of nonsymmorphic…
Magnetic vortices are topological spin structures frequently found in ferromagnets, yet novel to antiferromagnets. By combining experiment and theory, we demonstrate that in a nanostructured antiferromagnetic-ferromagnetic NiO(111)-Fe(110)…
A system of a few attractively interacting fermionic $^6$Li atoms in one-dimensional harmonic confinement is investigated. Non-trivial inter-particle correlations induced by interactions in a particle-imbalanced system are studied in the…
Oxygen is in many ways a unique element: the only known diatomic molecular magnet and the capability of stabilization of the hitherto unexpected O8 cluster structure in its solid form at high pressure. Molecular dissociations upon…
The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation. When exciting such a condensed system, it is commonly assumed…
The possibility of the $D_{3d}$ distortion of ${\rm TiO}_6$ octahedra is examined theoretically in order to understand the origin of the G-type antiferromagnetism (AFM(G)) and experimentally observed puzzling properties of ${\rm LaTiO}_3$.…
A new model is proposed for the strong ferromagnetism associated with partially localized orbitals in the Fe16N2 metallic system which draws substantially from models of heavy fermion metals. We demonstrated that an unusual correlation…
We have elucidated the spin, lattice, charge and orbital coupling mechanism underlying the multiferroic character in tensile strained EuTiO3 films. Symmetry determined by oxygen octahedral tilting shapes the hybridization between the Eu 4f…
We present a review of recent works on clustering phenomena in unstable nuclei studied by antisymmetrized molecular dynamics (AMD). The AMD studies in these decades have uncovered novel types of clustering phenomena brought about by the…
The Eu-based compound, EuCu2As2, crystallizing in the ThCr2Si2-type tetragonal structure, has been synthesized and its magnetic behavior has been investigated by magnetization (M), heat-capacity (C) and electrical resistivity (rho)…