The Electronic and Magnetic Properties of FCC Iron Clusters in FCC 4D Metals

The electronic and magnetic structures of small FCC iron clusters in FCC Rh, Pd and Ag were calculated using the discrete variational method as a function of cluster size and lattice relaxation. It was found that unrelaxed iron clusters, remain ferromagnetic as the cluster sizes increase, while for relaxed clusters antiferromagnetism develops as the size increases depending on the host metal. For iron in Rh the magnetic structure changes from ferromagnetic to antiferromagnetic for clusters as small as 13 Fe atoms, whereas for Fe in Ag antiferromagnetism is exhibited for clusters of 24 Fe atoms. On the hand, for Fe in Pd the transition from ferromagnetism to antiferromagnetism occurs for clusters as large as 42 Fe atoms. The difference in the magnetic trends of these Fe clusters is related to the electronic properties of the underlying metallic matrix. The local d densities of states, the magnetic moments and hyperfine parameters are calculated in the ferromagnetic and the antiferromagnetic regions. In addition, the average local moment in iron-palladium alloys is calculated and compared to experimental results.     

Ferromagnetism of Pd(001) substrate induced by antiferromagnetic CoO

Our first-principles study has revealed unexpected spin polarization of the Pd(001) substrate in contact with antiferromagnetic CoO overlayers. We give an evidence that the ferromagnetism of Pd is caused by the zigzag positions of Co atoms with respect to the Pd interface, resulted from the lattice-mismatch driven structural relaxation. Because of the itinerant nature of its 4d electrons, we see that the ferromagnetic properties of Pd are highly sensitive to the local environment and can be enhanced further by increasing the thickness of CoO overlayer film or/and by applying an additional uniaxial pressure along c-axis exerted externally on the bottom layers of the Pd substrate. Our finding provides new functionality for the interfacial moments of the CoO/Pd system, which can be accessed experimentally, e.g., by the magneto-optical Kerr effect (MOKE) or/and by element-resolved X-ray magnetic circular dichroism (XMCD) measurement.     

Spacer induced magnetism and its effect on interlayer exchange coupling in Fe/(Pd,Cu, Au,Ag) multilayered nanowires

We have investigated the one dimensional Fe/Pd, Fe/Cu, Fe/Ag, and Fe/Au multilayered nanowire systems by using first principles density functional theory. Our study reveals a gain in the binding energies of these heterostructures regardless of nature of the spacer. We have identified the electronic structure dependent enhancement of magnetic properties, and a switching behavior of the interlayer exchange coupling, with respect to the nature and dimension of the nonmagnetic spacer layer. We observe a down-spin (minority) d-charge depletion at the Fe site and a up-spin d-charge gain at Pd site in Fe/Pd nanowire which accounts for the enhanced magnetic moment of the Fe atoms and the ferromagnetic behavior of the Pd, in contrast to the paramagnetism appearing in their bulk state. We find the interlayer exchange coupling, I _ex , in Fe/Pd nanowire to be very strong, and it shows a change of sign and a decrease in magnitude with increase in Pd spacer width. On the other hand, I _ex shows an unusual increasing trend with increase in the Cu spacer layer thickness.     

Structural and electronic properties of Y<Subscript>2</Subscript>CrS<Subscript>4</Subscript> from first-principles study

We systematically study the structural, electronic, and magnetic properties of chromium sulfide Y₂CrS₄ by using density-functional theory. We find that antiferromagnetic order is more energetically favorable than ferromagnetic state and near the Fermi level the main occupation is from Cr 3d states.     

Structure and stability of clusters on metal surfaces

Small clusters of 3d metals Ni/Ni(001), Cu/Cu(001), 4d-Pd/Pd(001), Ag/Ag(001), 5d-Pt/Pt(001), and Au/Au(001) are investigated by semiempirical methods using multiparticle interatomic interaction potentials. It is shown that the same magic numbers (4, 6, and 9) are characteristic for all metals indicated; these numbers are determined by the symmetry characteristics of the clusters, related to the morphology of the fcc (001) substrate. It is shown for Pt/Pt(111) that small clusters of seven, ten, and more atoms are stable for the fcc (111) surface. This confirms that the magic numbers are associated with the symmetry of the clusters. Fiz. Tverd. Tela (St. Petersburg) 41, 1329–1334 (July 1999)     

Surface dependence of the magnetic configurations of the ordered B2 FeCr alloy

Tight-binding linear muffin tin orbitals calculations with generalized gradient approximation were carried out for the magnetic configurations at the surface of the ferromagnetic ordered B2 FeCr alloys. For both (001) and (111) crystallographic phases, non ferromagnetic configurations are shown to be more stable than the ferromagnetic configuration of the bulk alloy. For (001) surface we display a c ground state for either Cr or Fe at the surface. For Cr top layer the magnetic moments are larger than in the bulk B2 FeCr while they are slightly enhanced for Fe top layer. For (111) surface an antiferromagnetic coupling between surface and subsurface is always obtained i.e. for either Fe or Cr at the surface. This change of coupling between Fe and Cr (from ferromagnetic to antiferromagnetic) is expected to be fundamental to any explanation of the experimental results obtained for the interface alloying at the Fe/Cr interfaces. Received 23 March 1998     

High spin state of Mn in an ideal monolayer on Ag(001)

We studied the magnetic properties of ultra-thin Mn films deposited on Ag (001) held at 80 K with soft X-ray absorption and magnetic circular dichroism. The observed shape and branching ratio of the Mn 2p absorption edge as a function of Mn coverage demonstrate that, up to , the Mn adopts a stable high spin state similar to the Mn atom Hund's rule ⁶ S _5/2 ground state. Above this coverage a rapid transition from localized high spin to itinerant low spin behavior of the Mn 3d electrons is evidenced. Magnetic circular dichroism shows no sign of long range ferromagnetic order in these films at 80 K. The data, first confirm the large atomic-like local magnetic moment, and second are in line with the in-plane antiferromagnetic order, reported recently (Phys. Rev. B 57, 1141 (1998)), for Mn in the nearly ideal on-top Mn monolayer formed by 0.9 ML deposited at 80 K. Received: 4 May 1998     

Low temperature properties of Ce(Pd1-xAgx)

Low temperature magnetic, transport and thermal measurements on the Ce(Pd_1-x Ag_x ) system, with x ranging from 0 to 0.17, are presented. The magnetic structure of the ordered phase transforms from ferromagnetic to antiferromagnetic with only 2at.% Pd substitution, whereas reentrance of ferromagnetism is observed at 15at.% Ag content. We propose the break in the periodicity of the Coulomb potential (Pd is a hole-like atom, whereas Ag is an electron-like one) as the dominant effect for such a change in the magnetic behavior of this system.     

Correction: Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding

The magnetic and electronic properties of strontium titanate with different carbon dopant configurations are explored using first-principles calculations with a generalized gradient approximation (GGA) and the GGA+U approach. Our results show that the structural stability, electronic properties and magnetic properties of C-doped SrTiCO₃ strongly depend on the distance between carbon dopants. In both GGA and GGA+U calculations, the doping structure is mostly stable with a nonmagnetic feature when the carbon dopants are nearest neighbors, which can be ascribed to the formation of a C-C dimer pair accompanied by stronger C-C and weaker C-Ti hybridizations as the C-C distance becomes smaller. As the C-C distance increases, C-doped SrTiCO₃ changes from an n-type nonmagnetic metal to ferromagnetic/antiferromagnetic half-metal and to an antiferromagnetic/ferromagnetic semiconductor in GGA calculations, while it changes from a nonmagnetic semiconductor to ferromagnetic half-metal and to an antiferromagnetic semiconductor using the GGA+U method. Our work demonstrates the possibility of tailoring the magnetic and electronic properties of C-doped SrTiO₃, which might provide some guidance to extend the applications of strontium titanate as a magnetic or optoelectronic material.

     

Magnetic Properties of CaMnO<Subscript>3</Subscript> Layers on the (100) Surface of BaTiO<Subscript>3</Subscript>

“Ab-initio” calculations of the electronic structure of the heterojunction (001) between cubic CaMnO₃ and BaTiO₃ perovskites are performed on the basis of density functional theory for different variants of magnetic ordering in calcium manganite. The paper considers some cases of ferromagnetic and antiferromagnetic A-type ordering. Comparison of the total energies of these structures shows that antiferromagnetic ordering in CaMnO3 is the most favorable. All the studied structures in a ferromagnetic state are half-metallic ferromagnets.     

Magnetism and phase separation in the ground state of the Hubbard model

We discuss the ground state magnetic phase diagram of the Hubbard model off half filling within the dynamical mean-field theory. The effective single-impurity Anderson model is solved by Wilson's numerical renormalization group calculations, adapted to symmetry broken phases. We find a phase separated, antiferromagnetic state up to a critical doping for small and intermediate values of U, but could not stabilize a Néel state for large U and finite doping. At very large U, the phase diagram exhibits an island with a ferromagnetic ground state. Spectral properties in the ordered phases are discussed. Received 9 January 2002 Published online 25 June 2002     

Magnetism of Fe clusters embedded in Cu,Ag, and Au fcc matrices: density functional calculations

We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic properties of small Fe _n clusters (n = 2,3) embedded in Cu fcc, Ag fcc and Au fcc matrices. We consider several dimers and trimers having different interatomic distances. In all cases the Fe atoms are embedded as substitutional impurities in the metallic network. For the case of the Fe dimers we have considered two magnetic configurations: ferromagnetic (antiferromagnetic), when the atomic magnetic moment of the Fe atoms are parallel (antiparallel) each other. For the case of dimers immersed in Cu and Ag matrices, the ground state corresponds to the ferromagnetic Fe dimer whose interatomic distance is a/√2. For Fe dimer immersed in the Au matrix the ground state corresponds to a ferromagnetic coupling when the interatomic distance is a√(3/2). In the case of the Fe trimers we have considered three or four magnetic configurations, depending on the Fe cluster geometry. For the case of Fe trimer immersed in Cu and Ag matrices we have found that the ground state corresponds to the ferromagnetic trimer forming an equilateral triangle with an interatomic distance equal to a/√2. The ground state for the Fe trimer immersed in the Au matrix corresponds to the ferromagnetic Fe trimer forming a right angle triangle.     

Magnetic ordering in digital alloys of group-IV semiconductors with 3<Emphasis Type="Italic">d</Emphasis>-transition metals

The ab initio investigation of the magnetic ordering in digital alloys consisting of monolayers of 3d-transition metals Ti, V, Cr, Mn, Fe, Co, and Ni introduced into the Si, Ge, and Si_0.5Ge_0.5 semiconductor hosts is reported. The calculations of the parameters of the exchange interactions and total-energy calculations indicate that the ferromagnetic order appears only in the manganese monolayers, whereas the antiferromagnetic order is more probable in V, Cr, and Fe monolayers, and Ti, Co, and Ni monolayers are nonmagnetic. The stability of the ferromagnetic phase in digital alloys containing manganese monolayers has been analyzed using the calculations of magnon spectra.     

First-principles study of ferromagnetism in epitaxial Si-Mn thin films on Si(001)

Density-functional theory calculations are employed to investigate both the epitaxial growth and the magnetic properties of thin Mn and MnSi films on Si(001). For single Mn adatoms, we find a preference for the second-layer interstitial site. While a monolayer Mn film is energetically unfavorable, a capping-Si layer significantly enhances the thermodynamic stability and induces a change from antiferromagnetic to ferromagnetic order. For higher Mn coverage, a sandwiched Si-Mn thin film (with CsCl-like crystal structure) is found to be the most stable epitaxial structure. We attribute the strong ferromagnetic intralayer coupling in these films to Mn 3d-Si 3s3p exchange.     

Early transition metal dopants in cuprous oxide: To spin or not to spin

We present a trend study of a large variety of dopants at the cation site in Cu₂O (i.e. substituting Cu), focussing largely on the early 3d-, 4d-, and 5d-transition metals (TMs) in which many of them are known to be non-magnetic. We also include s-, sp- and d¹⁰-metals for comparison. We find that doping with sp-elements results in zero spin moment while dopants with a partially filled d-band show a stronger tendency to magnetize and 3d-TM dopants exhibit a larger magnetic moment than most of the 4d- and 5d-TM dopants. From this trend study, we also find a correlation between their substitution enthalpy and associated interatomic relaxations. In particular, Ti-doped Cu₂O appears to be an interesting system, given its “peculiar” ability to exhibit a spin moment when doped with a non-magnetic substituent like Ti. We also find that the interaction between two doped Ti atoms in Ti₂:Cu₂O is predominantly antiferromagnetic, and interestingly (and unexpectedly), this interaction rapidly declines as a function of inter-dopant distance, as in the case for the magnetic late-TM dopants like Co₂:Cu₂O.     

Magnetic ground state and multiferroicity in BiMnO<Subscript>3</Subscript>

We argue that the centrosymmetric C2/c symmetry in BiMnO₃ is spontaneously broken by antiferromagnetic (AFM) interactions existing in the system. The true symmetry is expected to be Cc, which is compatible with the noncollinear magnetic ground state, where the ferromagnetic order along one crystallographic axis coexists with the hidden AFM order and related to it ferroelectric polarization along two other axes. The C2/c symmetry can be restored by the magnetic field B ∼ 35 T, which switches off the ferroelectric polarization. Our analysis is based on the solution of the low-energy model constructed for the 3d-bands of BiMnO₃, where all the parameters have been derived from the first-principles calculations. Test calculations for isostructural BiCrO₃ reveal an excellent agreement with experimental data. The article is published in the original.     

From antiferromagnetic to ferromagnetic coupling for V adatoms on Co(001) substrates

We discuss the polarization of V atoms on Co(001) substrates within density functional calculations. For sub-monolayer coverage the coupling between V and Co is clearly of antiferromagnetic type whereas it changes to ferromagnetic coupling in the case of a full V monolayer on Co(001). The results obtained in the case of a sub-monolayer coverage are in agreement with recent X-ray magnetic circular dichroism by Huttel et al. [Phys. Rev. B 68, 174405 (2003)]. The transition from antiferromagnetic coupling (in the case of sub-monolayer coverage) to ferromagnetic coupling (for a full monolayer coverage) is discussed in terms of local coordination numbers and V-Co hybridization. Comparison with Cr and Mn coverages on Co(001) complicates the problem: i) submonolayer Cr coverage stabilizes the antiferromagnetic coupling between Cr and Co atoms (like for V on Co(001) whereas a Cr monolayer on Co presents in-plane antiferromagnetic coupling; ii) submonolayer Mn coverage stabilizes now the ferromagnetic coupling between Mn and Co whereas a Mn monolayer on Co(001) presents an in-plane antiferromagnetic coupling. Competition between Co induced magnetism and surface induced magnetism at V sites is discussed.     

Simulation of spin-resolved scanning tunneling microscopy: influence of the magnetization of surface and tip

We develop a first principles method to compute the magnetic axis of a crystal surface from corrugation amplitudes of spin-polarized scanning tunneling microscopy measurements. In this paper, we present the detailed electronic structure information of antiferromagnetic and ferromagnetic Mn overlayers on W(1 1 0), our model system for spin-polarized tunneling on the atomic scale. We also perform image simulations on all surfaces. It is shown that the images of Mn overlayers are very sensitive to magnetic ordering of the surface, and while a high magnetic contrast can in principle be obtained, surface corrugation itself is generally at the lower limit of image resolution.     

Tuning the magnetic and electronic properties of monolayer chromium tritelluride through strain engineering

From first-principles DFT calculations within the GGA+U approach, we investigated the structural, magnetic and electronic properties of a monolayer of CrTe₃ with and without applied strain. Without applied strain, we find that CrTe₃ is an antiferromagnetic semiconductor with an indirect band-gap of 0.46 eV. Under increasing biaxial strain, we noticed that the antiferromagnetic state turns to ferromagnetic metal and back to an antiferromagnetic semiconductor, with a Néel temperature of 231.50 K for −5% of strain. However, we find that the magnetism is attributed to the super-exchange induced by the ionic interactions between the Cr and Te atoms, and can be enhanced by strain. Finally, our investigations of strain effects on magnetic order and effective masses are promising for the use of CrTe₃ single layer in future magnetoelectric applications.     

Magnetic impurities in Cu and Ag

We report self-consistent calculations for the electronic and magnetic structure of 3d-impurities in Cu and Ag. Exchange and correlation effects between the electrons are treated in the local spin-density approximation, and the corresponding one-electron Schroedinger equation is solved by the Korringa-Kohn-Rostocker-Green's function method. Without adjustable parameters we obtain results for the local density of states and the magnetic moments of the impurities.