相关论文: Density functional study of the magnetic propertie…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…

Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find…

We explored the anomalously low moment in MnSi found by experiment (~0.4 $\mu_{\text{B}}$/Mn) vs the moment predicted by density functional theory (~1.0 $\mu_{\text{B}}$/Mn). With the addition of a Hubbard-U correction, we found several…

Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems…

The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…

Controlling magnetic anisotropy is a key requirement for the fundamental understanding of molecular magnetism and is a prerequisite for numerous applications in magnetic storage, spintronics, and all-spin logic devices. In order to address…

Using first-principles density functional calculations, we have studied the magnetic ordering in pure Mn$_n$ ($n=2-$10, 13, 15, 19) and As@Mn$_n$ ($n=1-$10) clusters. Although, for both pure and doped manganese clusters, there exists many…

We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…

We study the low-energy limit of a quarter-filled one-dimensional Mott insulator. We analytically determine the local density of states in the presence of a strong impurity potential, which is modeled by a boundary. To this end we calculate…

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…

On the textbook example of an isolated antiferromagnetic Heisenberg dimer, we demonstrate that the magnetic form factor and the magnetic electron density distribution can be extracted from the momentum-dependence of the inelastic neutron…

We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic…

A new type of the single-molecule magnet [Mn_4 O_3 Cl_4 (O_2 CEt)_3(py)_3] forms dimers. Recent magnetic hysteresis measurements on this single-molecular magnet revealed interesting phenomena: an absence of quantum tunneling at zero…

In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe2 O4 . The calculations are performed at the UDFT/ B3LYP level of calculation, by…

We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…

Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the…

We study the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. A systematic and extensive search through the potential energy surface is performed to identify the correct…

In previous works we examined the systematics of magnetic dipole transitions in a single j shell. We here extend the study to large space calculations. We consider Ti and Cr isotopes.. In this work we focus on the B(M1) strength as a…

Theoretical studies on M$_{13}$ (M = Fe, Co, Ni) and M$_{13}$Pt$_n$ (for $n$ = 3, 4, 5, 20) clusters including the spin-orbit coupling are done using density functional theory. The magnetic anisotropy energy (MAE) along with the spin and…