Related papers: Antiferromagnetic Stabilization in Ti8O12
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…
Multiferroicity and magnetodielectric coupling in metal-organic-frameworks (MOFs) is rare and so far restricted mainly to formate-based systems with perovskite structure. In the course of this work we designed a tetragonal framework…
Lattice stability in a model of antiferromagnetic ring coupled to adiabatic phonons is investigated for different values of the spin and numbers of magnetic sites. The magneto-elastic transition is shown to be heavily affected by the spin…
The entropy stabilized oxide Mg$_{0.2}$Co$_{0.2}$Ni$_{0.2}$Cu$_{0.2}$Zn$_{0.2}$O exhibits antiferromagnetic order and magnetic excitations, as revealed by recent neutron scattering experiments. This observation raises the question of the…
Cu3Nb2O8 is an unusual multiferroic compound that undergoes a series of magnetic ordering at low temperatures. Concurrent development of electric polarization has been reported at TN1 ~25 K corresponding to a non-collinear helicoidal…
Ferrimagnetism typically emerges from chemically distinct magnetic ions or the same element at two inequivalent crystallographic sites, rendering unequal moments. In contrast, Ni4Nb2O9 has been recently discovered to show a different…
It has been conjectured that the Pauli exclusion principle alone may be responsible for a particular geometric arrangement of confined systems of identical fermions even when there is no interaction between them. These geometric structures,…
A stable core-shell structure with Ih symmetry, Au12@Au30, has been investigated by first-principles calculations. It is composed of an icosahedron core and an icosidodecahedron shell. The stability of the core-shell Au42 structure is…
In this letter, the authors present a study of the energetics and magnetic interactions in Fe doped ZnO clusters by ab-initio density functional calculations. The results indicate that defects under suitable conditions can induce…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…
The orbital, which represents the shape of the electron cloud, very often strongly influences the manifestation of various exotic phenomena, e.g., magnetism, metal-insulator transition, colossal magnetoresistance, unconventional…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…
Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…
We propose a microscopic method for modeling atomic ordering effects in multi-component solid solutions, which is based on minimizing the number of unfavorable interatomic bonds in the system. Atomic ordering effects are studied in the…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…
We apply the spin-fermion model to study the normal state and pairing instability in electron-doped cuprates near the antiferromagnetic QCP. Peculiar frequency dependencies of the normal state properties are shown to emerge from the…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration…