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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Strong ferromagnetic exchange interaction under ambient pressure in BaFe 2 S 3

Inelastic neutron scattering measurements have been performed to investigate the spin waves of the quasi-one-dimensional antiferromagnetic ladder compound BaFe 2 S 3 , where a superconducting transition was observed under pressure [H. Takahashi et al., Nat. Mater. 14, 1008 (2015); T. Yamauchi et al., Phys. Rev. Lett. 115, 246402 (2015)]. By fitting the spherically averaged experimental data collected on a powder sample to a Heisenberg Hamiltonian, we find that the one-dimensional antiferromagnetic ladder exhibits a strong nearest-neighbor ferromagnetic exchange interaction (SJ R = - 71 ± 4 meV) along the rung direction, an antiferromagnetic SJ L = 49 ± 3 meV along the leg direction, and a ferromagnetic SJ 2 = - 15 ± 2 meV along the diagonal direction. Finally, our data demonstrate that the antiferromagnetic spin excitations are a common characteristic for the iron-based superconductors, while specific relative values for the exchange interactions do not appear to be unique for the parent states of the superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Competition between orthorhombic and re-entrant tetragonal phases in underdoped Ba 1–x K x Fe 2 As 2 probed by the response to controlled disorder

Low-temperature (22 K) irradiation with 2.5-MeV electrons, creating point defects affecting elastic scattering, was used to study the competition between stripe C 2 and tetragonal C 4 antiferromagnetic phases which exist in a narrow doping range around x = 0.25 in hole-doped Ba 1–x K x Fe 2 As 2 . In nearby compositions outside of this range, at x = 0.22 and x = 0.19, the temperatures of both the concomitant orthorhombic/stripe antiferromagnetic transition T C2 and the superconducting transition T c are monotonically suppressed by added disorder at similar rates of about 0.1 K/ μ Ωcm, as revealed through using resistivity variation as an intrinsic measure of scattering rate. In a stark contrast, a rapid suppression of the C 4 phase at the rate of 0.24 K/ μ Ωcm is found at x = 0.25. Moreover, this suppression of the C 4 phase is accompanied by unusual disorder-induced stabilization of the C 2 phase, determined by resistivity and specific heat measurements. Furthermore, the rate of the C 4 phase suppression is notably higher than the suppression rate of the spin-vortex phase in the Ni-doped CaKFe 4 As 4 (0.16 K/ μ Ωcm).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Sudden Collapse of Magnetic Order in Oxygen-Deficient Nickelate Films

Antiferromagnetic order is a common and robust ground state in the parent (undoped) phase of several strongly correlated electron systems. The progressive weakening of antiferromagnetic correlations upon doping paves the way for a variety of emergent many-electron phenomena including unconventional superconductivity, colossal magnetoresistance, and collective charge-spin-orbital ordering. In this study, we explored the use of oxygen stoichiometry as an alternative pathway to modify the coupled magnetic and electronic ground state in the family of rare earth nickelates ( RENiO 3 - x ). Using a combination of x-ray spectroscopy and resonant soft x-ray magnetic scattering, we find that, while oxygen vacancies rapidly alter the electronic configuration within the Ni and O orbital manifolds, antiferromagnetic order is remarkably robust to substantial levels of carrier doping, only to suddenly collapse beyond 0.21 e - / Ni without an accompanying structural transition. Our work demonstrates that ordered magnetism in RENiO 3 - x is mostly insensitive to carrier doping up to significant levels unseen in other transition-metal oxides. The sudden collapse of ordered magnetism upon oxygen removal may provide a new mechanism for solid-state magnetoionic switching and new applications in antiferromagnetic spintronics.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Electron energy spectrum and magnetic interactions in high-T(sub c) superconductors

The character of magnetic interactions in La-Sr-Cu-O and Y-Ba-Cu-O systems is of primary importance for analysis of high-T(sub c) superconductivity in these compounds. Neutron diffraction experiments showed the antiferromagnetic ground state for nonsuperconducting La2CuO4 and YBa2Cu3O6 with the strongest antiferromagnetic superexchange being in the ab plane. The nonsuperconducting '1-2-3' system has two Neel temperatures T sub N1 and T sub N2. The first one corresponds to the ordering of Cu atoms in the CuO2 planes; T sub N2 reflects the antiferromagnetic ordering of magnetic moments in CuO chains relatively to the moments in the planes T sub N1 and T sub N2 depend strongly on the oxygen content. Researchers describe magnetic interactions in high-T superconductors based on the Linear Muffin-Tin Orbitals (LMTO) band structure calculations. Exchange interaction parameters can be defined from the effective Heisenberg hamiltonian. When the magnetic moments are not too large, as copper magnetic moments in superconducting oxides, J sub ij parameters can be defined through the non-local magnetic susceptibility of spin restricted solution for the crystal. The results of nonlocal magnetic susceptibility calculations and the values of exchange interaction parameters for La CuO and YBa2Cu3O7 systems are given in tabular form. Strong anisotropy of exchange interactions in the ab plane and along the c axis in La2CuO4 is obviously seen. The value of Neel temperature found agrees well with the experimental data available. In the planes of '1-2-3' system there are quite strong antiferromagnetic Cu-O and O-O interaction which appear due to holes in oxygen subbands. These results are in line with the magnetic model of oxygen holes pairing in high-T(sub c) superconductors.

Turshevski, S. A.↗
NASA NTRS1991

Electron energy spectrum and magnetic interactions in high-Tc superconductors

The character of magnetic interactions in La-Sr-Cu-O and Y-Ba-Cu-O systems is of primary importance for analysis of high-T(sub c) superconductivity in these compounds. Neutron diffraction experiments showed the antiferromagnetic ground state for nonsuperconducting La2CuO4 and YBa2Cu3O6 with the strongest antiferromagnetic superexchange being in the ab plane. The nonsuperconducting '1-2-3' system has two Neel temperatures T(sub N1) and T(sub N2). The first one corresponds to the ordering of Cu atoms in the CuO2 planes; T(sub N2) reflects the antiferromagnetic ordering of magnetic moments in CuO chains relatively to the moments in the planes T(sub N1) and T(sub N2) which depend strongly on the oxygen content. Researchers describe magnetic interactions in high-T superconductors based on the Linear Muffin-Tin Orbitals (LMTO) band structure calculations. Exchange interaction parameters can be defined from the effective Heisenberg Hamiltonian. When the magnetic moments are not too large, as copper magnetic moments in superconducting oxides, J(sub ij) parameters can be defined through the non-local magnetic susceptibility of spin restricted solution for the crystal. The results of nonlocal magnetic susceptibility calculations and the values of exchange interaction parameters for La CuO and YBa2Cu3O7 systems are given in tabular form. Strong anisotropy of exchange interactions in the ab plane and along the c axis in La2CuO4 is obviously seen. The value of Neel temperature found agrees well with the experimental data available. In the planes of '1-2-3' system there are quite strong antiferromagnetic Cu-O and O-O interaction which appear due to holes in oxygen subbands. These results are in line with the magnetic model of oxygen holes pairing in high-T(sub c) superconductors.

Turshevski, S. A.↗
DOE OSTI2012

Tuning the direction of exchange bias in ferromagnetic/antiferromagnetic bilayer by angular-dependent spin-polarized current

The angular dependence of an external magnetic field applied with an in-plane alternating pulse that induces a new direction of exchange bias (EB) is observed in an NiFe/IrMn bilayer. Depending strongly on the direction of the external field, EB field gradually orients along the external field with the increase in current pulse, and the new direction of EB is finally established. Furthermore, the new direction of EB can also be induced along the external field at once when the applied pulse is larger than the critical current. Because the strength and direction of the EB is highly correlated with the micromagnetic state distribution of the antiferromagnet, the observations are explained by the spin torque exerted on the antiferromagnetic moments and provide evidence for the prediction of spin transfer and current-induced switching in antiferromagnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Magnetic properties of proton irradiated BiFeO{sub 3}

The crystal structure and magnetic properties of BiFeO{sub 3} samples, proton-irradiated with 0, 10, and 20 pC/{mu}m{sup 2}, were investigated with x-ray diffraction (XRD), vibrating sample magnetometer, and Moessbauer spectroscopy measurements. From the Rietveld refinement analysis of the XRD patterns, the crystal structure of BiFeO{sub 3} is determined to be rhombohedral with the space group of R3c. We have observed the decrease in the lattice constant and oxygen occupancy with proton irradiation. The magnetization hysteresis (M-H) curves show the appearance of the weak ferromagnetic behavior in the proton irradiated BiFeO{sub 3} samples. The Moessbauer spectra of proton irradiated BiFeO{sub 3} samples at 295 K were analyzed with two-sextets (B{sub 1} and B{sub 2}) and doublet. From the isomer shift ({delta}) values, ionic states were determined to be Fe{sup 3+}. Compared to non-irradiated sample, having the antiferromagnetic area ratio (two-sextets) of 45.47, 54.53% the antiferromagnetic and paramagnetic area ratios (doublet) of 10 and 20 pC/{mu}m{sup 2} proton irradiated BiFeO{sub 3} samples are 41.36, 51.26, and 7.38% and 41.03, 50.90, and 8.07%, respectively. Our experimental observation suggests that the increase in the paramagnetic area ratio is due to the disappearance of superexchange interaction, resulted from the removal of the oxygen with proton irradiation. Also, the appearance of the weak ferromagnetic behavior is caused by the breaking of the antiferromagnetic coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Influence of growth conditions on exchange bias of NiMn-based spin valves

As shown in previous investigations, a correlation between a NiMn-based spin valve's thermal stability and its inherent exchange bias exists, even if the blocking temperature of the antiferromagnet is clearly above the heating temperature and the reason for thermal degradation is mainly diffusion and not the loss of exchange bias. Samples with high exchange bias are thermally more stable than samples with low exchange bias. Those structures promoting a high exchange bias are seemingly the same suppressing thermally induced diffusion processes (A. Wienecke and L. Rissing, “Relationship between thermal stability and layer-stack/structure of NiMn-based GMR systems,” in IEEE Transaction on Magnetic Conference (EMSA 2014)). Many investigations were carried out on the influence of the sputtering parameters as well as the layer thickness on the magnetoresistive effect. The influence of these parameters on the exchange bias and the sample's thermal stability, respectively, was hardly taken into account. The investigation described here concentrates on the last named issue. The focus lies on the influence of the sputtering parameters and layer thickness of the “starting layers” in the stack and the layers forming the (synthetic) antiferromagnet. This paper includes a guideline for the evaluated sputtering conditions and layer thicknesses to realize a high exchange bias and presumably good thermal stability for NiMn-based spin valves with a synthetic antiferromagnet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Anisotropic magnetoresistance and nontrivial spin Hall magnetoresistance in Pt / α – F e 2 O 3 bilayers

Magnetic proximity effect has only been conclusively observed in ferromagnet-based systems. We report the observation of anomalous Hall effect and angular-dependent anisotropic magnetoresistance in Pt on antiferromagnetic Pt / α – F e 2 O 3 (0001) epitaxial films at 10 K, which provide evidence for the magnetic proximity effect. The Neel order of Pt / α – F e 2 O 3 and the induced magnetization in Pt show a unique angular-dependent magnetoresistance compared with all other ferromagnetic and antiferromagnetic systems. In conclusion, a macrospin response model is established and can explain the antiferromagnetic spin configuration and all main magnetoresistance features in the Pt / α – F e 2 O 3 bilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Structural, magnetic, and electronic evolution of the spin-ladder system BaFe 2 S 3-x Se x with isoelectronic substitution

We reWe report experimental studies of a series of BaF e 2 S 3 - x Se x ( 0 ≤ $x$ ≤ 3 ) single crystals and powder specimens using x-ray diffraction, neutron-diffraction, muon-spin-relaxation, and electrical transport measurements. A structural transformation from $C$ $mcm$ ( BaFe 2 Se 3 ) to $P$ $nma$ ( BaFe 2 Se 3 ) was identified around $x$ = 0.7 - 1 . Neutron-diffraction measurements on the samples with $x$ = 0.2, 0.4, and 0.7 reveal that the Néel temperature of the stripe antiferromagnetic order is gradually suppressed from ~120 to 85 K, while the magnitude of the ordered Fe 2+ moments shows very little variation. Similarly, the block antiferromagnetic order in BaFe 2 Se 3 remains robust for 1.5 ≤ $x$ ≤ 3 with negligible variation in the ordered moment and a slight decrease of the Néel temperature from 250 K ( $x$ = 3 ) to 225 K ( $x$ = 1.5 ). The sample with $x$ = 1 near the $C$ $mcm$ and $P$ $nma$ border shows coexisting, two-dimensional, short-range stripe- and block-type antiferromagnetic correlations. The system remains insulating for all $x$ , but the thermal activation gap shows an abrupt increase when traversing the boundary from the $C$ $mcm$ stripe phase to the $P$ $nma$ block phase. The results demonstrate that the crystal structure, magnetic order, and electronic properties are strongly coupled in the BaFe 2 S 3-x Se x system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Surface Superconductivity in Ni{sub 50}Mn{sub 36}Sn{sub 14} Heusler Alloy

The changes in the magnetizations of Ni{sub 50}Mn{sub 36}Sn{sub 14} Heusler alloy (L{sub 21}-NiMnSn-HA) with an antiferromagnetic interfacial exchange coupling have been investigated by using the effective field theory as a function of temperature and external magnetic field. It is shown that the Ni component is antiferromagnetic and its other components are ferromagnetic while the L{sub 21}-NiMnSn-HA has a ferrimagnetic ordering below T{sub C}. And, they are paramagnetic above T{sub C}. The L{sub 21}-NiMnSn-HA and its Ni component have the triple hysteresis loops below T* and the other components have only single hysteresis loop below T{sub C}. It is found that they exhibit type II/1 superconductivity at higher external magnetic field below T* and type II/2 superconductivity at lower external magnetic field above T*. Moreover, it is suggested that the surface superconductivity emerges below the conversion temperature of T{sup ∗}≈ 0.74 and can be associated with the triple hysteresis loops which occur in the systems with an antiferromagnetic interfacial exchange coupling. And, the vortex state terminates at T{sub V} ≈ 4.37 for the Ni component of the L{sub 21}-NiMnSn-HA. The H{sub C}-T phase diagrams of the L{sub 21}-NiMnSn-HA and its Ni component are in qualitatively good agreement with the experimental and theoretical findings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic Properties of Disordered Li{sub 2}Co{sub 2 – x}Ni{sub x}(MoO{sub 4}){sub 3} (0 ≤ x ≤ 2) System with a Lyonsite Structure

We report on the magnetic properties of disordered Li{sub 2}Co{sub 2 – x}Ni{sub x}(MoO{sub 4}){sub 3} (0 ≤ x ≤ 2) system with a lyonsite structure, where Li{sup +}, Ni{sup 2+}, and Co{sup 2+} ions are distributed in a disordered manner in the trigonal prism and octahedral sites. All compositions were found to exhibit paramagnetic behavior at high temperature; the magnetic susceptibility was described by the modified Curie-Weiss law. The experimental effective moments were explained by spin and orbital contributions of the Co{sup 2+} ions and only the spin contribution for Ni{sup 2+} ions. The negative Curie-Weiss temperature θ indicates the existence of antiferromagnetic coupling for all compositions. At low temperature, the compounds with Co{sup 2+} ions (x = 0, 1, 1.6, and 1.8) exhibit a weak ferromagnetic state below 4 K due to intrinsic canting of antiferromagnetically coupled lattices. The compound containing only Ni{sup 2+} ions, Li{sub 2}Ni{sub 2}(MoO{sub 4}){sub 3}, exhibits a pure antiferromagnetic behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Magnetic structure of topological nodal-line semimetal EuSb 2

Here, we investigated the magnetic structure of the magnetic topological nodal-line semimetal EuSb 2 using x-ray resonant magnetic scattering at the Eu 𝐿 3 absorption edge. Forbidden magnetic reflections confirm antiferromagnetic ordering with propagation vector 𝐪 = (0.5,0,0) below 𝑇 N ≈ 27 K. Azimuthal-angle-dependent measurements reveal that the Eu moments are aligned along the monoclinic 𝑏 axis. Comparison between the measured 𝐐-dependent magnetic Bragg peak intensities and calculations based on representation analysis identifies the magnetic structure as the A-type antiferromagnetic 𝛤 4 representation with a (++−−) arrangement along the 𝑎 direction. These results establish the microscopic magnetic structure of EuSb 2 and provide a basis for understanding the interplay between antiferromagnetism and topological electronic states in this system.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structural and physical properties of Re substituted B-site ordered and disordered SrCo{sub 1-x}Re{sub x}O{sub 3-{delta}} (x=0.1, 0.25, 0.5)

Synthesis conditions, structural, magnetic and transport properties have been studied for SrCo{sub 1-x}Re{sub x}O{sub 3-{delta}} samples with x=0.1, 0.25, 0.5. SrCo{sub 0.9}Re{sub 0.1}O{sub 3-{delta}} forms in air and remains stable on cooling indicating that small amounts of Re{sup 7+} stabilize a B-site disordered Pm-3m phase inhibiting formation of a hexagonal phase observed for SrCoO{sub 3-{delta}}. After oxygenation SrCo{sub 0.9}Re{sub 0.1}O{sub 2.94} becomes ferromagnetic below 125 K and shows metallic-like conductivity with moderate magnetoresistance at low temperatures. Fully oxygenated double perovskite Sr{sub 2}CoReO{sub 6} (x=0.5) forms under reducing conditions and is tetragonal at room temperature. A hysteretic transition to the antiferromagnetic state at low temperatures ({approx}50-60 K) is coupled with a drastic change of electronic and thermal properties. Contrary to previous reports [A. Nag et al., Chem. Mater. 20(13) (2008) 4420-4424] SrCo{sub 0.75}Re{sub 0.25}O{sub 3} is not a partially cation ordered Sr{sub 4}Co{sub 3}ReO{sub 12} phase, but a mixture of two structural and magnetic phases with disordered SrCo{sub 1-xd}Re{sub xd}O{sub 3} and ordered SrCo{sub 1-xo}Re{sub xo}O{sub 3} compositions where xd>0.1 and xo<0.5. - Graphical abstract: Neutron diffraction pattern for SrCo{sub 0.75}Re{sub 0.25}O{sub 3}. SrCo{sub 0.75}Re{sub 0.25}O{sub 3} is not a partially cation ordered Sr{sub 4}Co{sub 3}ReO{sub 12} phase, but a mixture of two structural and magnetic phases with disordered SrCo{sub 1-xd}Re{sub xd}O{sub 3} and ordered SrCo{sub 1-xo}Re{sub xo}O{sub 3} compositions where xd>0.1 and xo<0.5. Highlights: Black-Right-Pointing-Pointer SrCo{sub 0.9}Re{sub 0.1}O{sub 2.94} is a B-site disordered cubic Pm-3m phase. Black-Right-Pointing-Pointer SrCo{sub 0.9}Re{sub 0.1}O{sub 2.94} is ferromagnetic below 125 K with metallic-like conductivity. Black-Right-Pointing-Pointer Sr{sub 2}CoReO{sub 6} is tetragonal at room temperature and antiferromagnetic below {approx}50-60 K. Black-Right-Pointing-Pointer SrCo{sub 0.75}Re{sub 0.25}O{sub 3} is not a partially cation ordered Sr{sub 4}Co{sub 3}ReO{sub 12} phase. Black-Right-Pointing-Pointer SrCo{sub 0.75}Re{sub 0.25}O{sub 3} is a mixture of disordered and ordered perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Mo{sub x}Cu{sub 1-x}Sr{sub 2}YCu{sub 2}O{sub y} (0.3{<=}x{<=}1) revisited: Superconductivity, magnetism and the molybdenum oxidation state

A systematic study is reported on the range of stability of molybdenum substituted Sr-based 123 compounds with Mo-Sr-Y-Cu system, synthesized under ambient pressure. All materials crystallize in the space group: P4/mmm and the observed solubility limit of Mo is rather low in this structure because secondary phases start to form as soon as x>0.3 in nominal composition is reached. The antiferromagnetic property in all superconducting multiphase samples can be attributed to the secondary phase Y{sub 2}Cu{sub 2}O{sub 5}. The influence of oxygen annealing on the changes in electronic structure for the pure Mo{sub 0.3}Cu{sub 0.7}Sr{sub 2}YCu{sub 2}O{sub y} system associated with a non-superconductor to superconductor transition has been investigated by means of X-ray photoelectron spectroscopy, powder X-ray diffraction, magnetic susceptibility and specific-heat measurements. We unambiguously show the predominance of the Mo{sup 5+} state over the Mo{sup 6+} one on both as-synthesized and annealed phases; annealing under an oxygen atmosphere enhances both the Mo{sup 6+} and Cu{sup 2+} amounts. We suggest that the enhancement of Mo{sup 6+} under oxygen annealing is in close relation with the decrease in the O 2p{yields}Cu 3d charge-transfer energy resulting in superconducting properties. - Graphical abstract: A study on the ambient-pressure synthesis and the range of stability of complex perovskites in the system Y-Sr-Cu-Mo shows that the solubility limit of Mo is rather low in this structure ({approx}30%). Secondary phases (detected by XRD) start to form for x>0.3 in nominal composition. All materials crystallize in the space group: P4/mmm. Antiferromagnetism in all superconducting multiphase samples is attributed to the secondary phase Y{sub 2}Cu{sub 2}O{sub 5}. Pure Mo{sub 0.3}Cu{sub 0.7}Sr{sub 2}YCu{sub 2}O{sub y} studied by means of powder X-ray diffraction, magnetic susceptibility and specific-heat measurements. Changes in electronic structure for the pure Mo{sub 0.3}Cu{sub 0.7}Sr{sub 2}YCu{sub 2}O{sub y} system associated with a non-superconductor to superconductor transition have been investigated by means of X-ray photoelectron spectroscopy (XPS). Highlights: Black-Right-Pointing-Pointer Solubility limit of Mo is rather low in Mo{sub x}Cu{sub 1-x}Sr{sub 2}YCu{sub 2}O{sub y} (x{approx}0.3). Black-Right-Pointing-Pointer Antiferromagnetism and superconductivity do not coexist. Black-Right-Pointing-Pointer Pure Mo{sub 0.3}Cu{sub 0.7}Sr{sub 2}YCu{sub 2}O{sub y} (T{sub c} Almost-Equal-To 30 K) prepared and characterized. Black-Right-Pointing-Pointer XPS shows that Mo{sup 5+} predominates over Mo{sup 6+}. Black-Right-Pointing-Pointer Annealing under O{sub 2} enhances Mo{sup 6+} and Cu{sup 2+} states.

36 MATERIALS SCIENCE↗
DOE OSTI2012

High-pressure stability relations, crystal structures, and physical properties of perovskite and post-perovskite of NaNiF{sub 3}

NaNiF{sub 3} perovskite was found to transform to post-perovskite at 16-18 GPa and 1273-1473 K. The equilibrium transition boundary is expressed as P (GPa)=-2.0+0.014 Multiplication-Sign T (K). Structure refinements indicated that NaNiF{sub 3} perovskite and post-perovskite have almost regular NiF{sub 6} octahedra consistent with absence of the first-order Jahn-Teller active ions. Both NaNiF{sub 3} perovskite and post-perovskite are insulators. The perovskite underwent a canted antiferromagnetic transition at 156 K, and the post-perovskite antiferromagnetic transition at 22 K. Magnetic exchange interaction of NaNiF{sub 3} post-perovskite is smaller than that of perovskite, reflecting larger distortion of Ni-F-Ni network and lower dimension of octahedral arrangement in post-perovskite than those in perovskite. - Graphical abstract: Perovskite-post-perovskite transition in NaNiF{sub 3} at high pressure Highlights: Black-Right-Pointing-Pointer NaNiF{sub 3} perovskite (Pv) transforms to post-perovskite (pPv) at 16 GPa and 1300 K. Black-Right-Pointing-Pointer The equilibrium transition boundary is expressed as P (GPa)=-2.0+0.014 T (K). Black-Right-Pointing-Pointer Antiferromagnetic transition occurs at 156 K in Pv and 22 K in pPv.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers: Synthesis, magnetism and quantum Monte Carlo studies

A series of lanthanide coordination polymers have been obtained through the hydrothermal reaction of N-(sulfoethyl) iminodiacetic acid (H{sub 3}SIDA) and Ln(NO{sub 3}){sub 3} (Ln=La, 1; Pr, 2; Nd, 3; Gd, 4). Crystal structure analysis exhibits that lanthanide ions affect the coordination number, bond length and dimension of compounds 1-4, which reveal that their structure diversity can be attributed to the effect of lanthanide contraction. Furthermore, the combination of magnetic measure with quantum Monte Carlo(QMC) studies exhibits that the coupling parameters between two adjacent Gd{sup 3+} ions for anti-anti and syn-anti carboxylate bridges are -1.0 Multiplication-Sign 10{sup -3} and -5.0 Multiplication-Sign 10{sup -3} cm{sup -1}, respectively, which reveals weak antiferromagnetic interaction in 4. - Graphical abstract: Four lanthanide coordination polymers with N-(sulfoethyl) iminodiacetic acid were obtained under hydrothermal condition and reveal the weak antiferromagnetic coupling between two Gd{sup 3+} ions by Quantum Monte Carlo studies. Highlights: Black-Right-Pointing-Pointer Four lanthanide coordination polymers of H{sub 3}SIDA ligand were obtained. Black-Right-Pointing-Pointer Lanthanide ions play an important role in their structural diversity. Black-Right-Pointing-Pointer Magnetic measure exhibits that compound 4 features antiferromagnetic property. Black-Right-Pointing-Pointer Quantum Monte Carlo studies reveal the coupling parameters of two Gd{sup 3+} ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Electronic, magnetic properties and chemical bonding in layered oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}S{sub 2}O{sub 6} and Ca{sub 4}Fe{sub 2}Cu{sub 2}Se{sub 2}O{sub 6} from first principles calculations

The crystal structure, electronic, magnetic properties and inter-atomic bonding in recently synthesized five-component Fe-containing oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}Ch{sub 2}O{sub 6}, where Ch are S or Se, which unlike all other related materials contain Fe atoms in 2D perovskite-like oxide blocks (Ca{sub 4}Fe{sub 2}O{sub 6}), were probed by means of first-principle FLAPW-GGA calculations. We found that these materials can be characterized as antiferromagnetic ionic semiconductors, composed of alternating non-magnetic chalcogenide blocks (Cu{sub 2}Ch{sub 2}) and antiferromagnetic oxide blocks (Ca{sub 4}Fe{sub 2}O{sub 6}) with S-AFM spin configuration for Fe sublattice; the interaction between these building blocks is ionic. Moreover, our results reveal that for these materials the formation of 'natural multiple quantum wells' can be expected - like it has been found for more simple four-component LnCuOCh phases. This feature (unique for five-component Fe-containing phases) originates from 2D density of states and quantum size effects in these layered materials. - Graphical abstract: The scheme of energy band structures for Ca{sub 4}Fe{sub 2}Cu{sub 2}S{sub 2}O{sub 6} in the near-Fermi region. The band gap values are given. Highlights: Black-Right-Pointing-Pointer Very recently the new oxychalcogenides Ca{sub 4}Fe{sub 2}Cu{sub 2}Ch{sub 2}O{sub 6} were synthesized. Black-Right-Pointing-Pointer Electronic, magnetic properties for these phases were probed from first principles. Black-Right-Pointing-Pointer These materials are characterized as antiferromagnetic ionic semiconductors. Black-Right-Pointing-Pointer For these materials the 'natural multiple quantum wells' are predicted. Black-Right-Pointing-Pointer Bonding includes ionic and covalent contributions and is highly anisotropic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗