Related papers: Theoretical study on copper's energetics and magne…
We present a comprehensive study on the magnetic structure, dynamics, and phase evolution in the single-phase double perovskite $La_2CoMnO_6$. The mixed valence state due to oxygen deficiency is verified by X-ray photoelectron spectroscopy,…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
We studied the electronic and atomic structures of anatase TiO2 codoped with Cr and N using hybrid density functional theory calculations. Nonlocal screened Hartree-Fock exchange energy is partially mixed with traditional semilocal exchange…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
The magnetic and dielectric properties of the multiferroic triangular lattice magnet compound alpha-NaFeO2 were studied by magnetization, specific heat, dielectric permittivity, and pyroelectric current measurements and by neutron…
A microscopic explanation for the room temperature ferromagnetism in diluted ZnO:Co is at present rather elusive. Although standard secondary phases can usually be ruled out, it is less clear whether regions with high Co concentration…
The intrinsic instability of underdoped copper oxides towards inhomogeneous states is one of the central puzzles of the physics of correlated materials. The influence of the Mott physics on the doping-temperature phase diagram of copper…
We use unrestricted Hartree-Fock, density matrix renormalization group, and variational projected entangled pair state calculations to investigate the ground state phase diagram of the triangular lattice Hubbard model at "half doping"…
Anatase is a metastable polymorph of TiO$_2$. In contrast to the more widely-studied TiO$_2$ rutile, O vacancies (V$_\mathrm O$'s) are not stable at the anatase (101) surface. Low-temperature STM shows that surface V$_\mathrm O$'s, created…
The magnetic anisotropy af a rectangular Cu-O-Cu bond is investigated in second order of the spin-orbit interaction. Such a bond is characteristic for cuprates having edge sharing CuO_2 chains, and exists also in the Cu_3O_4 plane or in…
An atomistic effective Hamiltonian technique is used to investigate the finite-temperature energy storage properties of a ferroelectric nanocomposite consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$ matrix, for…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
Uranium dioxide, UO$_2$, is a canonical example of a magnetic material with strong spin-orbit coupling. Here, we present a study of the magnetic diffuse scattering measured on a polycrystalline sample of UO$_2$, which we interpret in terms…
CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…
Since the discovery of room temperature ferromagnetism in (Ti,Co)O2, the mechanism has been under discussion for a decade. Particularly, the central concern has been whether or not the ferromagnetic exchange interaction is mediated by…
Density functional based simulations are employed to explore magnetoelectric effects in iron-based oxides, showing a unique layered structure. We theoretically predict CaFeO2 to be a promising magnetoelectric, showing…
We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe2. Our results show that the AFM order is lower in energy…
The claims that a copper-substituted lead apatite, denoted as CuPb$_9$(PO$_4$)$_6$OH$_2$, could be a room-temperature superconductor have led to an intense research activity. While other research groups did not confirm these claims, and the…
Titanates with the perovskite structure, including ferroelectrics (e.g., BaTiO$_3$) and ferromagnetic ones (e.g., YTiO$_3$), are important functional materials. Recent theoretical studies predicted multiferroic states in strained EuTiO$_3$…
Enhancement of Curie temperature ($T_\mathrm{C}$) of two-dimensional (2D) magnets is immensely desirable for room temperature spintronic applications. Fe$_{5}$GeTe$_{2}$ is an exceptional van der Waals metallic ferromagnet due to its…