Simulation of the Electron Paramagnetic Resonance Spectrum of the Triplet Ground State Dimer Di-μ-(Pyridine N-Oxide)Bis[Bisnitrato(Pyridine N-Oxide)Copper(II)]

The EPR spectrum of the triplet ground state dimer di-μ-(pyridine N-oxide)bis[bisnitrato(pyridine N-oxide)copper(II)] has been reported recently¹. Of the very few triplet ground state copper(II) dimers with resolved metal hyperfine structure^2,3, the EPR spectrum of this complex is most complete. Previously, the analysis of the spectra of triplet ground state copper(II) complexes, in order to extract magnetic parameters, has been made using the equations reported by Wasserman et al.⁴ The best magnetic parameters should be obtained from a simulation of the experimental spectrum. We wish to report here the computer simulation of the EPR spectrum of a powdered sample of [Cu(II) (PYO)₂ (NO₃)₂]₂.     

Electronic structure and magnetic coupling in CaV<Subscript>2</Subscript>O<Subscript>5</Subscript>: spin dimer versus spin ladder

The electronic structure and magnetic exchange interactions of the ladder vanadate CaV₂O₅ have been studied by ab initio electronic structure calculations based on density functional theory (DFT). Geometry optimization and electronic structure calculations are performed using spin-polarized generalized gradient approximation (GGA) exchange-correlation functionals for four possible spin-ordered states. The experimentally observed insulating behavior has been reproduced successfully in the framework of the band theory by considering the magnetic ordering. Calculated results reveal that the true magnetic ground state of CaV₂O₅ is the antiferromagnetic (AFM) state with AFM exchange interactions both inside the rungs and along the ladder legs. Calculated exchange parameters indicate that the ladder structural vanadate CaV₂O₅ should be described as weakly coupled dimer system rather than as spin ladder compound. The AFM interactions inside the dimer are crucial to the insulating ground state and magnetic characteristics of CaV₂O₅.     

顺磁性物质中法拉第磁光效应及其温度特性的量子理论

在某些顺磁性物质中,包括交换作用和外磁场在内的有效场H_i可导致基态能级的分裂。在温度T高于居里点T_c范围内,基态分裂的两个能级上均可存在一定的电子几率分布,从而可导致基态双能级跃迁。根据这一理论进行的计算表明,顺磁性物质的法拉第效应存在多种温度特性。在外磁场不太大的情况下,有些物质的费尔德常数V与磁化率X的比值V/X=A(1+BT);有些物质中V/X=A(1+B/T)。计算还表明,法拉第旋转的实部θ′和虚部θ″均与有效场H_i成正比,并在非吸 关键词：     

KCrF3中的轨道有序及其成因

强关联体系中的轨道有序及其成因一直是凝聚态物理研究的热点问题.轨道有序对于巨磁阻和 超导材料的研究有非常重要的地位.利用第一性原理计算研究了KCrF₃的四方相和立方相中的轨道有序 及其成因.在四方相中, GGA和GGA+U两种方法计算结果都表明其基态是A型反铁磁和G型轨道有序. 对于立方结构, GGA方法得出铁磁半金属态是基态,而GGA+U(U_eff = 3.0 eV)得到的基态是A型 反铁磁绝缘体. 光电导测量是少数能从实验上观察到轨道有序的方法之一,因此计算了其光电导,并结合投影态密度讨论 了KCrF₃中的轨道有序.最后找到了其轨道有序的成因:电子强关联效应,而非电-声子相互作用是其 轨道 有序的物理根源.     

The ferromagnetic and half-metallic properties of the layered organic–inorganic hybrid Fe[CH3(CH2)2PO3(H2O)]

The density-functional theory (DFT) within the full potential linearized augmented plane wave (FPLAPW) method was applied to study the layered organic–inorganic hybrid Fe[CH₃(CH₂)₂PO₃(H₂O)]. The relative stability of the ground state, the electronic band structure, the magnetic and the conducting properties were investigated. The calculations reveal that the compound has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 4.0 μ_B, which is mainly from Fe(II) ion. By analysis of the band structure, we find that the compound has half-metallic properties.     

Triangular antiferromagnets with a layered structure in a uniform field

We study the magnetic states and phase transitions in layered triangular antiferromagnets and show that in compounds of the VBr₂ (or VCl₂) type the quantum effects alter the structure of the ground state and initiate a series of transitions as the magnetic field strength is increased. We establish that planar structures with different spin configurations are realized when the magnetic field strength is far from the saturation value, while a nonplanar structure of the umbrella type is realized in fields close to the saturation value. Finally, we build the phase diagram of the ground state and indicate a finite range of field strengths where a collinear phase is possible, too. Zh. éksp. Teor. Fiz. 111, 627–643 (February 1997)     

后钙钛矿CaRhO3的电子结构和磁学性质的第一性原理研究

采用基于密度泛函理论的投影平面波方法,对后钙钛矿结构(Ppv)的CaRhO₃的电子结构和磁学性质进行了研究.广义梯度(GGA)近似下的计算表明,Ppv-CaRhO₃的基态为铁磁性半金属,Rh⁴⁺离子的磁矩大小为0.57μ_B,具有低自旋态构型;而考虑在位库仑作用修正的GGA+U计算,得到了与实验结果相符的反铁磁绝缘体基态,表明后钙钛矿结构中4d电子之间的关联效应对体 关键词： 电子结构 磁学性质 金属绝缘体转变     

Low temperature specific heat of bi-layered manganites La2−2xSr1+2xMn2O7 (x=0.3 and 0.5)

The specific heat (C) of bi-layered manganites La_2−2xSr_1+2xMn₂O₇ (x=0.3 and 0.5) is investigated for the ground state of low temperature excitations. A T^3/2 dependent term in the low temperature specific heat (LTSH) is identified at zero magnetic field and suppressed by magnetic fields for x=0.3 sample, which is consistent with a ferromagnetic metallic ground state. For x=0.5 sample, a T² term is observed and is consistent with a two-dimensional (2D) antiferromagnetic insulator. However, it is almost independent of magnetic field within the range of measured temperature (0.6-10 K) and magnetic field (6 T).     

Calculated magnetic moment of δ-manganese

Spin-density-functional theory is used to calculate the magnetic moment of δ-Mn whose ground state is assumed to be either antiferromagnetic or ferromagnetic. The band structure is given for paramagnetic, antiferromagnetic and ferromagnetic δ-Mn. The magnetic moment of antiferromagnetic δ-Mn is found to be 3μ_B while that of ferromagnetic δ-Mn is 2.7 μ_B. The total energy favors the antiferromagnetic ground state by about 0.3 eV.     

Low temperature properties of a new compound based on (Yb,Zr)B<Subscript>12</Subscript> substitution

The thermodynamic, kinetic, and magnetic characteristics of (Yb, Zr)B₁₂ have been investigated in detail in the temperature range from 4 to 300 K to reveal the effect of the band structure on the properties of the YbB₁₂ Kondo insulator ground state. It is found that electron doping due to 20% substitution in the Yb sublattice significantly changes the properties of the low-temperature ground state of YbB₁₂ Kondo insulator and only slightly affects the high-temperature spin-fluctuating state forming at T > 50 K.     

Zeeman effect on magnetic susceptibility in singlet ground state PrNi5

The Zeeman effect on the crystal electric field (CEF) magnetic susceptibility in 4f-electron singlet ground state (SGS) systems is studied analytically in the framework of the molecular-field model and experimentally by measuring the magnetic susceptibility of SGS compound PrNi₅. The most striking result of the analysis is the shift of the zero-field magnetic susceptibility maximum to lower temperatures in magnetic field. This thoroughly CEF effect is a direct consequence of the convergence of the SGS and the low lying Zeeman branch of the first excited state in an applied magnetic field. The observed shift of the susceptibility maximum from 14 K to 9 K in polycrystalline PrNi₅ by applying a magnetic field of 9T confirms the foregone conclusion.     

The quantum compass chain in a transverse magnetic field

We study the magnetic behaviors of a spin-1/2 quantum compass chain (QCC) in a transverse magnetic field, by means of the analytical spinless fermion approach and numerical Lanczos method. In the absence of the magnetic field, the phase diagram is divided into four gapped regions. To determine what happens by applying a transverse magnetic field, using the spinless fermion approach, critical fields are obtained as a function of exchanges. Our analytical results show, the field-induced effects depend on in which one of the four regions the system is. In two regions of the phase diagram, the Ising-type phase transition happens in a finite field. In another region, we have identified two quantum phase transitions (QPT)s in the ground state magnetic phase diagram. These quantum phase transitions belong to the universality class of the commensurate-incommensurate phase transition. We also present a detailed numerical analysis of the low energy spectrum and the ground state magnetic phase diagram. In particular, we show that the intermediate state (h _c1 < h < h _c2) is gapful, describing the spin-flop phase.     

Magnetic properties of Heisenberg triangular antiferromagnet V15 cluster studied by NMR

The magnetic properties of an s?=?1/2 Heisenberg triangular antiferromagnet V15 have been studied by proton nuclear magnetic resonance (NMR) at very low temperature down to 100 mK using a He³-He⁴ dilution refrigerator. In total spin S _T?=?3/2 ground state above 2.7 Tesla, proton spin-lattice relaxation rate (1/T₁) shows thermally activated behavior as a function of temperature. On the other hand, a temperature independent behavior of 1/T₁ at very low temperatures is observed in frustrated S _T?=?1/2 ground state below 2.7 Tesla. Possible origins for the peculiar behavior of 1/T₁ will be discussed in terms of magnetic fluctuations due to spin frustration.     

Deformation in the light Br isotopes

The nuclear ground state spins of the odd-A Br nuclides^{75, 77, 79}Br with Z=35 are all 3/2⁻. Nilsson orbital calculations show that the 35^th proton occupies the f_5/2 [301]3/2⁻ orbital for ε<0.20 and the p_3/2 [312]3/2⁻ orbital at larger deformations. The magnetic moments of these two states differ by a factor of two, giving clear evidence for the magnitude of the ground state deformation. Low Temperature Nuclear Orientation measurements made in Oxford and Bonn on^{76, 77g}BrFe prepared at ISOLDE, and on line at the SERC Daresbury Laboratory on^{72, 74m, 75}BrFe, have yielded the magnetic moments of these isotopes, using a two non-zero field model with magnetic hyperfine fields of +81.38(6) T and 26(2) T. The spin of the⁷³Br ground state is also deduced. An interpretation of the ground state configurations of these isotopes is given.     

First principles study on the electronic structure of the two chain compounds of [ M(N3)2(HCOO)][(CH3)2NH2] (M=Fe and Co)

First principles calculations have been performed to study the electronic structure and the ferromagnetic properties on the two chain compounds of [M(N₃)₂(HCOO)][(CH₃)₂NH₂] (M=Fe and Co). The relative stability of the ground state, the density of states and the electronic band structure are examined. The results reveal that antiferromagnetism (AFM) state is the ground state and ferromagnetism (FM) state is the metastable one for both of them. The two compounds exhibit semiconductor character with small gap in the FM state, while metallic in the AFM state. In the FM state, the magnetic moments mainly arise from the Fe and Co ions with little contribution from the nearest-neighboring N and O atoms due to the hybridization between the Fe or Co 3d states and the nearest-neighboring N and O 2p states.     

Magnetic structure of ground state of the KDy(WO4)2 single crystal

The data of low-temperature magnetic measurements of the monoclinic KDy(WO₄)₂ crystal are used to calculate the exchange and dipole–dipole interactions energy. The last are used for the determination of the magnetic structure of the ground state.     

Simulation of coexisting ferromagnetic order and disorder of geometrically frustrated Co2Cl(OH)3

The ground state and phase transition of Co₂Cl(OH)₃ were investigated by Monte Carlo simulation. This compound is a magnet, with a pyrochlore structure distorted along one axis. The magnetic structure at low temperatures consists of coexisting ferromagnetism and random spin, according to experiments. However, the formation mechanism of the coexistence and the interaction between the spins were unclear. We assumed an anisotropic Ising model and examined the ground state by multicanonical Monte Carlo simulation. In a nearest neighbor model, the ground states were highly degenerated. Almost all of the states were spin glass states, but a few of the states were ferromagnetic. The latter magnetic states were ferromagnetic at triangular layers and two in-one out random state at Kagome layers. The latter states should be stabilized if weak ferromagnetic interactions exist between second nearest neighbor spins and correspond to the states reported by the experiments. This expectation was confirmed by simulation.     

阻挫三角反铁磁AgCrO2螺旋自旋序的第一性原理研究

基于密度泛函理论的广义梯度近似(GGA)和投影缀加波(PAW)方法,分别从共线和非共线磁性结构出发,研究了自旋阻挫三角反铁磁AgCrO₂的基态、磁性以及电子结构,从理论计算的角度给出了基态磁性结构.计算结果表明:AgCrO₂具有120°螺旋自旋序反铁磁基态,其自旋螺旋面平行于(110)面或(11^-0)面;由于Cr离子间的自旋几何阻挫,导致沿晶体的a,b和a+b方向上均形成了螺旋自旋转动角为120°的 关键词： 第一性原理 交换相互作用 阻挫 反铁磁     

A comparative study of electronic structure and magnetic properties of SrCrO3 and SrMoO3

A comparative study of electronic structure and magnetic properties of SrCrO₃ and SrMoO₃ has been carried out using FPLAPW method with density-functional theory. The calculated results suggest that both compounds are nonmagnetic (NM) metal in cubic structures at room temperature, and they exhibit very similar band structure and electronic properties except more extend Mo 4d orbitals than Cr 3d electronic states. However, the electronic structure and magnetic properties exhibit remarkable differences between them in the low temperature phases. SrCrO₃ is with a C-AFM ground state with magnetic moment of 1.18μ_B/Cr in the tetragonal structure, while SrMoO₃ is with a NM ground state in the orthorhombic structure. It is assumed that the extend 4d orbitals may be the reason which results in NM solution at low temperature phase of SrMoO₃.     

Magnetic moment of the 5/2−1/2[541] ground state of 14h 185Ir

The magnetic and electric hyperfine splitting frequencies ¦gμ _N B _HF/h¦ ande ² qQ/h of the 5/2^?1/2[541] ground state of 14h ¹⁸⁵Ir in Ni were measured with nuclear magnetic resonance on oriented nuclei to be 360.8(7) MHz and +6.7(2.0) MHz, respectively. The ground state magnetic dipole moment and electric quadrupole moment of¹⁸⁵Ir are deduced to be ¦μ¦=2.601 (14)μ _N andQ=?1.9(5)b, taking values for the hyperfine field and electric field gradient of B_HF=?454.9 (2.3) kG and eq=?0.151(4) × 10¹⁷ V/cm², respectively. The negative quadrupole moment is in agreement with nuclear-orientation data and proves again theI ^π K=5/2^? 1/2 ground state configuration.