Related papers: Density functional study of the magnetic propertie…
We present the results of the density functional theory study of Co_n Mo_m nanoclusters with n+m=x and 2<=x<=6 atoms on the all-electron level using the generalized gradient approximation. The discussion of the properties of the pure cobalt…
We have studied the hard magnetic properties of the low-temperature phase of MnBi with first principle calculations based on the density functional theory. The calculations have been carried out on two distinct unit cell configurations MnBi…
From magnetic deflection experiments on isolated Co doped Nb clusters we made the interesting observation of some clusters being magnetic, while others appear to be non-magnetic. There are in principle two explanations for this behavior.…
For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making…
Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…
We study magnetic and multiferroic behavior in Ca$_3$Co$_{2-x}$Mn$_{x}$O$_6$ ($x \sim$0.97) by high-field measurements of magnetization ($M$), magnetostriction ($L$($H$)/$L$), electric polarization ($P$), and magnetocaloric effect. This…
The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given…
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 investigate the magnetic properties of small transition metal clusters using a simple statistical model, which requires some input data from ab initio spin-density functional calculations. In our study we consider a thermodynamically…
We use time-dependent spin-density-functional theory to study dynamical magnetic phenomena. First, we recall that the local-spin-density approximation (LSDA) fails to account correctly for magnetic fluctuations in the paramagnetic state of…
We present numerical experiments aimed to study the correlation between the magnetic field strength, $B$, and the density, $n$, in the cold atomic interstellar medium (CNM). We analyze 24 magneto-hydrodynamic models with different initial…
Magnetic structures and spin excitations are studied across the phase diagram of the geometrically frustrated S = 3/2 quantum antiferromagnet Cs2CoBr4 in magnetic fields applied along the magnetic easy axis, using neutron diffraction,…
Density-functional calculations are carried out to investigate incommensurate magnetic structures and ferroelectric polarization in newly discovered multiferroic material MnI$_2$. The exchange interactions among local moments on Mn are…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…
Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of the employed approximation to the exchange-correlation…
The dimeric form of the single-molecule magnet [Mn$_4$O$_3$Cl$_4$(O$_2$CEt)$_3$(py)$_3$]$_2$ recently revealed interesting phenomena: no quantum tunneling at zero field and tunneling before magnetic field reversal. This is attributed to…
Calculations of stable and metastable magnetic states as well as minimum energy paths for transitions between states are carried out using a noncollinear extension of the multiple-impurity Alexander-Anderson model and a magnetic force…
A thorough description of the physics of a magnetic compound requires the validation of its microscopic spin Hamiltonian. Here, from the analysis of muon-spin rotation spectra recorded in the magnetically ordered state at low temperature in…