相关论文: Magnetic ground state of supported monatomic Fe ch…
We investigate magnetic and thermodynamic properties of a spin-1 Heisenberg diamond chain in a magnetic field using a combination of analytical and numerical methods including the variational approach, exact diagonalization, density-matrix…
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected…
The mixed spin-1 and spin-1/2 Heisenberg octahedral chain with regularly alternating monomeric spin-1 sites and square-plaquette spin-1/2 sites is investigated using variational technique, localized-magnon approach, exact diagonalization…
The modern quantum theory of magnetism in solids is getting commonly derived using Green's functions formalism. The popularity draws itself from remarkable opportunities to capture the microscopic landscape of exchange interactions,…
We investigate the magnetic ground state and phase transitions in the frustrated three-dimensional system CaMn2P2 using first-principles calculations combined with spin-dynamics simulations. Our DFT+U calculations reveal that CaMn2P2…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped…
Muon spin rotation technique is used to study magnetic ordering in ultra-pure samples of SrCu$_{1-x}$Ni$_x$O$_2$, an archetypical $S=1/2$ antiferromagnetic Heisenberg chain system with a small amount of $S=1$ defects. The ordered state in…
A first detailed study of the ground state of the H$_3^+$ molecular ion in linear configuration, parallel to a magnetic field direction, and its low-lying $\Si,\Pi,\De$ states is carried out for magnetic fields $B=0-4.414 \times 10^{13} $G…
We investigate the magnetic field behaviour of an antiferromagnetic Heisenberg spin-1 chain with the most general single-ion anisotropy. We discuss the regime in which the magnetic field is below the transition value. The splitting of the…
The ground-state properties of a spin $S=1/2$ tetrameric Heisenberg antiferromagnetic chain with alternating couplings AF$_{1}$-AF$_{2}$-AF$_{1}$% -F (AF and F denote antiferromagnetic and ferromagnetic couplings, respectively) are studied…
We experimentally verify the existence of two model-type magnetic ground states which were previously predicted but so far unobserved. We find them in Mn monolayers on the Re(0001) surface using spin-polarized scanning tunneling microscopy.…
We have used ab initio density functional theory to compute the magnetic ground states of the surface alloy systems FeAu$_2$/Ru(0001) and MnAu$_2$/Ru(0001). For both systems, we find that the lowest energy magnetic configuration corresponds…
Ultrathin magnetic films on heavy metal substrates with strong spin-orbit coupling provide versatile platforms for exploring novel spin textures. So far, structurally open fcc(110) substrates remain largely terra incognita. Here, we…
Spin chains are among the simplest physical systems in which electron-electron interactions induce novel states of matter. Here we show that the combination of atomic scale engineering and spectroscopic capabilities of state of the art…
Spin-crossover molecules having a low-spin ground state and a low-lying excited high-spin state are promising components for molecular electronics. We theoretically examine one-dimensional spin-crossover chain molecules of the type of Fe-II…
The magnetic structure of a Cr monolayer on a W(110) substrate is investigated by means of first-principles calculations based on the noncollinear spin density functional theory (DFT). As magnetic ground state we find a long-period…
Recent experiments have shown the signatures of Majorana bound states at the ends of magnetic chains deposited on a superconducting substrate. Here, we employ first principles calculations to directly investigate the topological properties…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
The antiferromagnetic Heisenberg spin chain with integer spin has short-range magnetic order and an excitation energy gap above the ground state. This so-called Haldane gap is proportional to the exchange coupling $J$ of the Heisenberg…