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Register a new userElectronic structure of spin 1/2 Heisenberg antiferromagnetic systems: Ba_2Cu(PO_4)_2 and Sr_2Cu(PO_4)_2
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We have employed first principles calculations to study the electronic structure and magnetic properties of the low-dimensional phosphates, Ba2Cu(PO4)2 and Sr2Cu(PO4)2. Using the self-consistent tight-binding lin- earized muffin-tin orbital method and the Nth order muffin-tin orbital method, we have calculated the various intrachain as well as the interchain hopping parameters between the magnetic ions Cu2+ for both the com- pounds. We find that the nearest-neighbor intrachain hopping t is the dominant interaction suggesting the compounds to be indeed one dimensional. Our analysis of the band dispersion, orbital projected band struc- tures, and the hopping parameters confirms that the Cu2+-Cu2+ super-super exchange interaction takes place along the crystallographic b direction mediated by O-P-O. We have also analyzed in detail the origin of short-range exchange interaction for these systems. Our ab initio estimate of the ratio of the exchange inter- action of Sr2Cu(PO4)2 to that of Ba2Cu(PO4)2 compares excellently with available experimental results.
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Large single crystals of the new compound SrMn$_2$V$_2$O$_8$ have been grown by the floating-zone method. This transition-metal based oxide is isostructural to SrNi$_2$V$_2$O$_8$, described by the tetragonal space group $I4_1cd$. Magnetic properties were investigated by means of susceptibility, magnetization, and specific heat measurements. The title compound behaves like a one-dimensional magnetic system above the ordering temperature ($T_N$ = 43 K). The magnetic ground state can be described as a classical long-range ordered antiferromagnet with weak anisotropy.
The magnetic behavior of the low-dimensional phosphates (Sr,Ba)_2 Cu(PO_4)_2 and BaCuP_2O_7 was investigated by means of magnetic susceptibility and ^{31}P nuclear magnetic resonance (NMR) measurements. We present here the NMR shift K(T), the spin-lattice 1/T_1 and spin-spin 1/T_2 relaxation-rate data over a wide temperature range 0.02 K < T < 300 K. The T-dependence of the NMR K(T) is well described by the S=1/2 Heisenberg antiferromagnetic chain model with an intrachain exchange of J/k_B = 165 K, 151 K, and 108 K in Sr_2Cu(PO_4)_2, Ba_2Cu(PO_4)_2, and BaCuP_2O_7, respectively. Our measurements suggest the presence of magnetic ordering at 0.8 K in BaCuP_2O_7 (J/k_B = 108 K). For all the samples, we find that 1/T_1 is nearly T-independent at low-temperatures (1 K < T < 10 K), which is theoretically expected for 1D chains when relaxation is dominated by fluctuations of the staggered susceptibility. At high temperatures, 1/T_1 varies nearly linearly with temperature.
The demonstration of superconductivity in nickelate analogues of high $T_c$ cuprates provides new perspectives on the physics of correlated electron materials. The degree to which the nickelate electronic structure is similar to that of cuprates is an important open question. This paper presents results of a comparative study of the many-body electronic structure and theoretical phase diagram of the isostructural materials CaCuO$_2$ and NdNiO$_2$. Important differences include the proximity of the oxygen $2p$ bands to the Fermi level, the bandwidth of the transition metal-derived $3d$ bands, and the presence, in NdNiO$_2$, of both Nd-derived $5d$ states crossing the Fermi level and a van Hove singularity that crosses the Fermi level as the out of plane momentum is varied. The low energy physics of NdNiO$_2$ is found to be that of a single Ni-derived correlated band, with additional accompanying weakly correlated bands of Nd-derived states that dope the Ni-derived band. The effective correlation strength of the Ni-derived $d$-band crossing the Fermi level in NdNiO$_2$ is found to be greater than that of the Cu-derived $d$-band in CaCuO$_2$, but the predicted magnetic transition temperature of NdNiO$_2$ is substantially lower than that of CaCuO$_2$ because of the smaller bandwidth.
The recent discovery of Sr-doped infinite-layer nickelate $textrm{NdNiO}_2$ [D. Li et al. Nature 572, 624 (2019)] offers an exciting platform for investigating unconventional superconductivity in nickelatebased compounds. In this work, we present a first-principles calculations for the electronic and magnetic properties of undoped parent $textrm{NdNiO}_2$. Intriguingly, we found that: 1) the paramagnetic phase has complex Fermi pockets with 3D characters near the Fermi level; 2) by including electronelectron interactions, 3d-electrons of Ni tend to form $(pi, pi, pi)$ antiferromagnetic ordering at low temperatures; 3) with moderate interaction strength, 5d-electrons of Nd contribute small Fermi pockets that could weaken the magnetic order akin to the self-doping effect. Our results provide a plausible interpretation for the experimentally observed resistivity minimum and Hall coefficient drop. Moreover, we elucidate that antiferromagnetic ordering in $textrm{NdNiO}_2$ is relatively weak, arising from the small exchange coupling between 3d-electrons of Niand also hybridization with 5d-electrons of Nd.
Anderson localization is a general phenomenon of wave physics, which stems from the interference between multiple scattering paths1,2. It was originally proposed for electrons in a crystal, but later was also observed for light3-5, microwaves6, ultrasound7,8, and ultracold atoms9-12. Actually, in a crystal, besides electrons there may exist other quasiparticles such as magnons and spinons. However the search for Anderson localization of these magnetic excitations is rare so far. Here we report the first observation of spinon localization in copper benzoate, an ideal compound of spin-1/2 antiferromagnetic Heisenberg chain, by ultra-low-temperature specific heat and thermal conductivity measurements. We find that while the spinon specific heat Cs displays linear temperature dependence down to 50 mK, the spinons thermal conductivity ks only manifests the linear temperature dependence down to 300 mK. Below 300 mK, ks/T decreases rapidly and vanishes at about 100 mK, which is a clear evidence for Anderson localization. Our finding opens a new window for studying such a fundamental phenomenon in condensed matter physics.
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