arXiv subjects

J. L. Niedziela

Publications and source records attributed to J. L. Niedziela.

13 recordsLinked to original sources

arXiv2026

Superlinear Temperature-Dependent Resistivity and Structural Phase Transition in BaNi$_2$P$_4$

The mechanism of anomalous superlinear temperature-dependent resistivity, $ρ(T)$, in the metallic unconventional clathrate BaNi$_2$P$_4$ was studied by examining its evolution with artificial disorder induced by low-temperature ($\sim$ 20 K) 2.5 MeV electron irradiation. We find a dominant effect of the tetragonal-orthorhombic transition at $T_s$ ($ \sim$373 to 378 K, depending on heat cycle rate and direction) on $ρ(T)$, with standard metallic $T-$linear resistivity above the transition and anomalous behavior in the orthorhombic phase below. The transition is accompanied by the formation of structural domains and a notable (about 4~K) hysteresis in the magnetization and resistivity measurements, clearly showing its first order character. Matthiessen rule is obeyed both above and below the transition, suggesting negligible changes in the electronic structure. This conclusion is supported by the smooth evolution of the Hall effect through the transition. The Hall number is in good agreement with band structure calculations both above and below the transition. The transition temperature is notably suppressed with electron irradiation. Raman scattering at temperatures above room temperature find softening of local Ba vibration mode in the orthorhombic phase on approaching the transition. $^{31}P$ NMR line splits in the orthorhombic phase, suggesting a partial shift of the Ba atom from the central position in the cage. We suggest that local Ba rattling leads to enhanced residual contribution to resistivity in the high temperature tetragonal phase, the decay of which is responsible for the anomalous temperature-dependent resistivity in the orthorhombic phase.

cond-mat.mtrl-sci↗

arXiv2019

Plaquette instability competing with bicollinear ground state in detwinned FeTe

We use inelastic neutron scattering to show that long-range spin waves arising from the static bicollinear antiferromagnetic (AF) order in FeTe, which have twofold rotational symmetry in a fully detwinned crystal, rapidly dissolve above $E\approx 26$ meV into ridges of scattering with fourfold rotational symmetry and a nearly isotropic magnetic fluctuation spectrum. With increasing temperature above $T_N\approx 68$ K, the twofold spin waves change into broad regions of scattering with fourfold symmetry. Since the scattering patterns from plaquette magnetic order generated within a bilinear biquadratic Hamiltonian have fourfold rotational symmetry consistent with the high-energy, spin-isotropic spin waves of FeTe, we conclude that the bicollinear AF state in FeTe is quasidegenerate with plaquette magnetic order, providing evidence for the strongly frustrated nature of the local moments in iron chalcogenide family of iron-based superconductors.

cond-mat.str-el↗

arXiv2019

Coexistence of ferromagnetic and stripe antiferromagnetic spin fluctuations in SrCo$_2$As$_2$

We use inelastic neutron scattering to study energy and wave vector dependence of spin fluctuations in SrCo$_2$As$_2$, derived from SrFe$_{2-x}$Co$_x$As$_2$ iron pnictide superconductors. Our data reveals the coexistence of antiferromagnetic (AF) and ferromagnetic (FM) spin fluctuations at wave vectors $\textbf{Q}_{\rm AF}$=(1,0) and $\textbf{Q}_{\rm FM}$=(0,0)/(2,0), respectively. By comparing neutron scattering results with those of dynamic mean field theory calculation and angle-resolved photoemission spectroscopy experiments, we conclude that both AF and FM spin fluctuations in SrCo$_2$As$_2$ are closely associated with a flat band of the $e_g$ orbitals near the Fermi level, different from the $t_{2g}$ orbitals in superconducting SrFe$_{2-x}$Co$_x$As$_2$. Therefore, Co-substitution in SrFe$_{2-x}$Co$_x$As$_2$ induces a $t_{2g}$ to $e_g$ orbital switching, and is responsible for FM spin fluctuations detrimental to the singlet pairing superconductivity.

cond-mat.str-el↗

arXiv2018

A nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon

Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for simulating the thermal expansion, but has given ambiguous interpretations for microscopic mechanisms. To test atomistic mechanisms, we performed inelastic neutron scattering experiments from 100-1500K on a single-crystal of silicon to measure the changes in phonon frequencies. Our state-of-the-art ab initio calculations, which fully account for phonon anharmonicity and nuclear quantum effects, reproduced the measured shifts of individual phonons with temperature, whereas quasiharmonic shifts were mostly of the wrong sign. Surprisingly, the accepted quasiharmonic model was found to predict the thermal expansion owing to a fortuitous cancellation of contributions from individual phonons.

cond-mat.mtrl-sci↗

arXiv2017

Effective One-Dimensional Coupling in the Highly-Frustrated Square-Lattice Itinerant Magnet CaCo$_{\mathrm{2}-y}$As$_{2}$

Inelastic neutron scattering measurements on the itinerant antiferromagnet (AFM) CaCo$_{\mathrm{2}-y}$As$_{2}$ at a temperature of 8 K reveal two orthogonal planes of scattering perpendicular to the Co square lattice in reciprocal space, demonstrating the presence of effective one-dimensional spin interactions. These results are shown to arise from near-perfect bond frustration within the $J_1$-$J_2$ Heisenberg model on a square lattice with ferromagnetic $J_1$, and hence indicate that the extensive previous experimental and theoretical study of the $J_1$-$J_2$ Heisenberg model on local-moment square spin lattices should be expanded to include itinerant spin systems.

cond-mat.supr-con↗

arXiv2017

Robust antiferromagnetic spin waves across the metal-insulator transition in hole-doped BaMn$_{2}$As$_{2}$

BaMn$_{2}$As$_{2}$ is an antiferromagnetic insulator where a metal-insulator transition occurs with hole doping via the substitution of Ba with K. The metal-insulator transition causes only a small suppression of the Néel temperature ($T_\mathrm{N}$) and the ordered moment, suggesting that doped holes interact weakly with the Mn spin system. Powder inelastic neutron scattering measurements were performed on three different powder samples of Ba$_{1-x}$K$_{x}$Mn$_{2}$As$_{2}$ with $x=$0, 0.125 and 0.25 to study the effect of hole doping and metallization on the spin dynamics of these compounds. We compare the neutron intensities to a linear spin wave theory approximation to the $J_{1}-J_{2}-J_{c}$ Heisenberg model. Hole doping is found to introduce only minor modifications to the exchange energies and spin gap. The changes observed in the exchange constants are consistent with the small drop of $T_\mathrm{N}$ with doping.

cond-mat.str-el↗

arXiv2015

Energy dependence of the spin excitation anisotropy in uniaxial-strained BaFe1.9Ni0.1As2

We use inelastic neutron scattering to study the temperature and energy dependence of the spin excitation anisotropy in uniaxial-strained electron-doped iron pnictide BaFe$_{1.9}$Ni$_{0.1}$As$_2$ near optimal superconductivity ($T_c=20$ K). Our work has been motivated by the observation of in-plane resistivity anisotropy in the paramagnetic tetragonal phase of electron-underdoped iron pnictides under uniaxial pressure, which has been attributed to a spin-driven Ising-nematic state or orbital ordering. Here we show that the spin excitation anisotropy, a signature of the spin-driven Ising-nematic phase, exists for energies below $\sim$60 meV in uniaxial-strained BaFe$_{1.9}$Ni$_{0.1}$As$_2$. Since this energy scale is considerably larger than the energy splitting of the $d_{xz}$ and $d_{yz}$ bands of uniaxial-strained Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ near optimal superconductivity, spin Ising-nematic correlations is likely the driving force for the resistivity anisotropy and associated electronic nematic correlations.

cond-mat.supr-con↗

arXiv2015

Close correlation between magnetic properties and the soft phonon mode of the structural transition in BaFe$_{2}$As$_{2}$ and SrFe$_{2}$As$_{2}$

Parent compounds of Fe-based superconductors undergo a structural phase transition from a tetragonal to an orthorhombic structure. We investigated the temperature dependence of the frequencies of transverse acoustic (TA) phonons that extrapolate to the shear vibrational mode at the zone center, which corresponds to the orthorhombic deformation of the crystal structure at low temperatures in BaFe 2 As 2 and SrFe 2 As 2 . We found that acoustic phonons at small wavevectors soften gradually towards the transition from high temperatures, tracking the increase of the size of slowly fluctuating magnetic domains. On cooling below the transition to base temperature the phonons harden, following the square of the magnetic moment. Our results provide evidence for close correlation between magnetic and phonon properties in Fe-based superconductors.

cond-mat.supr-con↗

arXiv2014

Anharmonic lattice dynamics of Ag$_2$O studied by inelastic neutron scattering and first principles molecular dynamics simulations

Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier transform far-infrared spectra were measured from 100 to 300\,K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag$_2$O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag$_2$O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.

cond-mat.mtrl-sci↗

arXiv2014

Phonon spectrum of SrFe2As2 determined using multizone phonon refinement

The ferropnictide superconductors exhibit a sensitive interplay between the lattice and magnetic degrees of freedom, including a number of phonon modes that are much softer than predicted by nonmagnetic calculations using density functional theory (DFT). However, it is not known what effect, if any, the long-range magnetic order has on phonon frequencies above 23 meV, where several phonon branches are very closely spaced in energy and it is challenging to isolate them from each other. We measured these phonons using inelastic time-of-flight neutron scattering in ~40 Brillouin zones, and developed a technique to determine their frequencies. We find this method capable of determining phonon energies to ~0.1 meV accuracy, and that the DFT calculations using the experimental structure yield qualitatively correct energies and eigenvectors. We do not find any effect of the magnetic transition on these phonons.

cond-mat.supr-con↗

arXiv2013

Magnetic structure and spin excitations in BaMn2Bi2

We present a single crystal neutron scattering study of BaMn2Bi2, a recently synthesized material with the same ThCr2Si2-type structure found in several Fe-based unconventional superconducting materials. We show long range magnetic order, in the form of a G-type antiferromagnetic structure, to exist up to 390 K with an indication of a structural transition at 100 K. Utilizing inelastic neutron scattering we observe a spin-gap of 16meV, with spin-waves extending up to 55 meV. We find these magnetic excitations to be well fit to a J1-J2-Jc Heisenberg model and present values for the exchange interactions. The spin wave spectrum appears to be unchanged by the 100 K structural phase transition.

cond-mat.str-el↗

arXiv2013

Stripe Antiferromagnetic Spin Fluctuations in SrCo$_{2}$As$_{2}$

Inelastic neutron scattering measurements of paramagnetic SrCo$_{2}$As$_{2}$ at T=5 K reveal antiferromagnetic (AFM) spin fluctuations that are peaked at a wavevector of $\textbf{Q}_{\mathrm{AFM}}=(1/2,1/2,1)$ and possess a large energy scale. These stripe spin fluctuations are similar to those found in $A$Fe$_{2}$As$_{2}$ compounds, where spin-density wave AFM is driven by Fermi surface nesting between electron and hole pockets separated by $\textbf{Q}_{\mathrm{AFM}}$. SrCo$_{2}$As$_{2}$ has a more complex Fermi surface and band structure calculations indicate a potential instability towards either a ferromagnetic or stripe AFM ground state. The results suggest that stripe AFM magnetism is a general feature of both iron and cobalt-based arsenides and the search for spin fluctuation-induced unconventional superconductivity should be expanded to include cobalt-based compounds.

cond-mat.supr-con↗

arXiv2011

The new Cold Neutron Chopper Spectrometer at the Spallation Neutron Source - Design and Performance

The design and performance of the new Cold Neutron Chopper Spectrometer (CNCS) at the Spallation Neutron Source in Oak Ridge are described. CNCS is a direct geometry inelastic time-of-flight spectrometer, designed to cover essentially the same energy and momentum transfer ranges as IN5 at ILL, LET at ISIS, DCS at NIST, TOFTOF at FRM2, AMATERAS at J-PARC, PHAROS at LANSCE and NEAT at HZB, at similar energy resolution. Measured values of key figures such as neutron flux at sample position and energy resolution are compared between measurements and ray tracing Monte Carlo simulations, and good agreement (better than 20% of absolute numbers) has been achieved. The instrument performs very well in the cold and thermal neutron energy ranges, and promises to become a workhorse for the neutron scattering community for quasielastic and inelastic scattering experiments.

physics.ins-det↗