arXiv subjects

T. Heitmann

Publications and source records attributed to T. Heitmann.

17 recordsLinked to original sources

arXiv2025

Unconventional S-orbital state of Tb and cooperative Ru(4d)-Tb(4f) spin-ordering in strongly correlated 4d-4f system, Ba3TbRu2O9

The 6H-perovskite Ba3RRu2O9 (R = rare-earth), composed of Ru2O9 dimers connected through RO6 octahedra, exhibits an intriguing variety of magnetic ground states, ranging from non-magnetic to ferromagnetic and antiferromagnetic, depending on the specific R ion. In this study, we investigate the compound Ba3TbRu2O9 using magnetic susceptibility measurements and time-of-flight neutron diffraction experiments. Our combined bulk and microscopic analyses reveal that the Tb4+ (4f7) electronic configuration results in an s-like state with an orbital moment L=0 and spin-only value of S=7/2, and Ru4+ exhibits a spin-only value of S=1 despite the presence of strong spin-lattice coupling in this compound, representing a sharp contrast to other reported members of this family. A cooperative 4d-4f spin ordering is observed below the Neel temperature (around 9.5 K), indicating strong Ru(4d)=Tb(4f) correlations in the system. The Tb-moments order antiferromagnetically in the bc-plane, whereas the Ru-moments are aligned antiferromagnetically along the b-axis. Furthermore, a collinear antiferromagnetic arrangement of spins is observed within the Ru2O9 dimers throughout the structure, unlike other reported members of this series (e.g., Ho and Nd).

cond-mat.mtrl-sci↗

arXiv2023

Magneto- and barocaloric properties of the ferro-antiferromagnetic sawtooth chain

Materials that are susceptible to pressure and external magnetic fields allow the combined use of both for caloric processes. Here we report investigations of the ferromagnetic-antiferromagnetic sawtooth chain that due to its critical behavior not only allows for both barocaloric as well as magnetocaloric processes but also features very large cooling rates in the vicinity of the quantum critical point.

cond-mat.str-el↗

arXiv2023

NiSi: New venue for antiferromagnetic spintronics

Envisaging antiferromagnetic spintronics pivots on two key criteria of high transition temperature and tuning of underlying magnetic order using straightforward application of magnetic field or electric current. Here, we show that NiSi metal can provide suitable new platform in this quest. First, our study unveils high temperature antiferromagnetism in single crystal NiSi with $T_{N} \geq 700$ K. Antiferromagnetic order in NiSi is accompanied by the non-centrosymmetric magnetic character with small ferromagnetic component in a-c plane. Second, we find that NiSi manifests distinct magnetic and electronic hysteresis responses to field applications due to the disparity in two moment directions. While magnetic hysteresis is characterized by one-step switching between ferromagnetic states of uncompensated moment, electronic behavior is ascribed to metamagnetic switching phenomena between non-collinear spin configurations. Importantly, the switching behaviors persist to high temperature. The properties underscore the importance of NiSi in the pursuit of antiferromagnetic spintronics.

cond-mat.mtrl-sci↗

arXiv2023

Chemically induced ferromagnetism near room temperature in single crystal (Zn$_{1-x}$Cr$_{x}$)Te half-metal

Magnetic semiconductors are at the core of recent spintronics research endeavors. Chemically doped II-VI diluted magnetic semiconductors, such as (Zn$_{1-x}$Cr$_{x}$)Te, provide promising platform in this quest. However, a detailed knowledge of the microscopic nature of magnetic ground state is necessary for any practical application. Here, we report on the synergistic study of (Zn$_{1-x}$Cr$_{x}$)Te single crystals using elastic neutron scattering measurements and density functional calculations. For the first time, our research unveils the intrinsic properties of ferromagnetic state in macroscopic specimen of (Zn$_{0.8}$Cr$_{0.2}$)Te. The ferromagnetism is onset at $T_c \sim$ 290 K and remains somewhat independent to modest change in the substitution coefficient x. We show that magnetic moments on Zn/Cr site develop ferromagnetic correlation in a-c plane with large ordered moment of $\mu$ = 3.08 $\mu_B$. Magnetic moment across the lattice is induced via the mediation of Te site, uncoupled to the number of dopant carriers as inferred from the density functional calculation. Additionally, the ab-initio calculations also reveal half-metallicity in x = 0.2 composition. These properties are highly desirable for future spintronic applications.

cond-mat.mtrl-sci↗

arXiv2021

Theoretical formation of carbon nanomembranes under realistic conditions using classical molecular dynamics

Carbon nanomembranes made from aromatic precursor molecules are free standing nanometer thin materials of macroscopic lateral dimensions. Although produced in various versions for about two decades not much is known about their internal structure. Here we present a first systematic theoretical attempt to model the formation, structure, and mechanical properties of carbon nanomembranes using classical molecular dynamics simulations. We find theoretical production scenarios under which stable membranes form. They possess pores as experimentally observed. Their Young's modulus, however, is systematically larger than experimentally determined.

cond-mat.mtrl-sci↗

arXiv2020

Magnetic order and instability in newly synthesized CoSeAs marcasite

Marcasite class of compounds provide facile platform to explore novel phenomena of fundamental and technological importance, such as unconventional superconductivity or high performance electrocatalyst. We report the synthesis and experimental investigation of a new marcasite CoSeAs in this letter. Experimental investigation of the new material using neutron scattering measurements reveal weak magnetic correlation of cobalt ions below $T$ = 36.2 K. The modest isotropic exchange interaction between cobalt moments, inferred from random phase approximation analysis, hints of magnetically unstable environment. It is a desirable characteristic to induce unconventional superconductivity via chemical pressure application

cond-mat.str-el↗

arXiv2020

Topological magnon bands in a room temperature Kagome magnet

Topological magnon is a vibrant research field gaining more and more attention in the past few years. Among many theoretical proposals and limited experimental studies, ferromagnetic Kagome lattice emerges as one of the most elucidating systems. Here we report neutron scattering studies of YMn6Sn6, a metallic system consisting of ferromagnetic Kagome planes. This system undergoes a commensurate-to-incommensurate antiferromagnetic phase transition upon cooling with the incommensurability along the out-of-plane direction. We observe magnon band gap opening at the symmetry-protected K points and ascribe this feature to the antisymmetric Dzyaloshinskii-Moriya (DM) interactions. Our observation supports the existence of topological Dirac magnons in both the commensurate collinear and incommensurate coplanar magnetic orders, which is further corroborated by symmetry analysis. This finding places YMn6Sn6 as a promising candidate for room-temperature magnon spintronics applications.

cond-mat.str-el↗

arXiv2020

Finite-size scaling of typicality-based estimates

According to the concept of typicality, an ensemble average can be accurately approximated by an expectation value with respect to a single pure state drawn at random from a high-dimensional Hilbert space. This random-vector approximation, or trace estimator, provides a powerful approach to, e.g., thermodynamic quantities for systems with large Hilbert-space sizes, which usually cannot be treated exactly, analytically or numerically. Here, we discuss the finite-size scaling of the accuracy of such trace estimators from two perspectives. First, we study the full probability distribution of random-vector expectation values and, second, the full temperature dependence of the standard deviation. With the help of numerical examples, we find pronounced Gaussian probability distributions and the expected decrease of the standard deviation with system size, at least above certain system-specific temperatures. Below and in particular for temperatures smaller than the excitation gap, simple rules are not available.

cond-mat.stat-mech↗

arXiv2019

Crystal growth and magnetic structure of MnBi2Te4

Millimeter-sized MnBi$_2$Te$_4$ single crystals are grown out of Bi-Te flux and characterized by measuring magnetic and transport properties, scanning tunneling microscope (STM) and spectroscopy (STS). The magnetic structure of MnBi$_2$Te$_4$ below T$_N$ is determined by powder and single crystal neutron diffraction measurements. Below T$_N$=24\,K, Mn$^{2+}$ moments order ferromagnetically in the \textit{ab} plane but antiferromagnetically along the crystallographic \textit{c} axis. The ordered moment is 4.04(13) $μ_{B}$/Mn at 10\,K and aligned along the crystallographic \textit{c}-axis. The electrical resistivity drops upon cooling across T$_N$ or when going across the metamagnetic transition in increasing fields below T$_N$. A critical scattering effect was observed in the vicinity of T$_N$ in the temperature dependence of thermal conductivity. However, A linear temperature dependence was observed for thermopower in the temperature range 2K-300K without any anomaly around T$_N$. These indicate that the magnetic order in Mn-Te layer has negligible effect on the electronic band structure, which makes possible the realization of proposed topological properties in MnBi$_2$Te$_4$ after fine tuning of the electronic band structure.

cond-mat.mtrl-sci↗

arXiv2019

Combined use of translational and spin-rotational invariance for spin systems

Exact diagonalization and other numerical studies of quantum spin systems are notoriously limited by the exponential growth of the Hilbert space dimension with system size. A common and well-known practice to reduce this increasing computational effort is to take advantage of the translational symmetry $C_N$ in periodic systems. This represents a rather simple yet elegant application of the group theoretical symmetry projection operator technique. For isotropic exchange interactions, the spin-rotational symmetry SU(2) can be used, where the Hamiltonian matrix is block-structured according to the total spin- and magnetization quantum numbers. Rewriting the Heisenberg Hamiltonian in terms of irreducible tensor operators allows for an efficient and highly parallelizable implementation to calculate its matrix elements recursively in the spin-coupling basis. When combining both $C_N$ and SU(2), mathematically, the symmetry projection technique leads to ready-to-use formulas. However, the evaluation of these formulas is very demanding in both computation time and memory consumption, problems which are said to outweigh the benefits of the symmetry reduced matrix shape. We show a way to minimize the computational effort for selected systems and present the largest numerically accessible cases.

cond-mat.str-el↗

arXiv2018

Spin correlation in trigonal EuMn$_{2}$As$_{2}$

The trigonal structure of EuMn$_{2}$As$_{2}$ is an anomaly in the tetragonal 122-type pnictide family. We report detailed investigation of the underlying magnetic correlations in single crystal EuMn$_{2}$As$_{2}$ using high resolution elastic neutron scattering measurements. The system undergoes through two successive antiferromagnetic transitions at $T$ = 135 K and 14.4 K, respectively. Numerical modeling of the experimental data reveals the long range antiferromagnetic correlation of Mn-ions in the $a-b$ plane below $T_N1$ = 135 K. Mn spins are aligned closer to the diagonal axis of the unit cell. The lower temperature transition, below $T_N2$ = 14.4 K, is found to arise due to the long range antiferromagnetic correlation of Eu spins that are rotated by $θ$ = 55 degree from the $c$-axis of the unit cell.

cond-mat.str-el↗

arXiv2018

Quantum continuum fluctuations in glassy perovskite Ca(Co$_{0.15}$Ru$_{0.85}$)O$_{3}$

The quantum spin continuum and classical spin freezing, associated with a glassy state, represent two opposite extremes of a correlated electronic material. Here, we report the coexistence of a quantum spin continuum with a weak spin glass order in Co-doped CaRuO$_{3}$ perovskite near the chemical doping dependent metal-insulator transition boundary. Inelastic neutron measurements on Ca(Co$_{0.15}$Ru$_{0.85}$)O$_{3}$ at low temperature, $T$ = 1.5 K, reveal a continuum spectrum in the $Q-E$ space due to uncorrelated spin fluctuations. This persists across the glass transition at $T_G \simeq$23 K. Furthermore, scaling of the dynamic susceptibility yields a very small scaling coefficient $α$ $\simeq$ 0.1, suggesting extreme locality of the dynamic properties. The experimental results indicate the realization of a narrow regime where the distinction between continuum dynamic behavior and glass-like regimes is reduced.

cond-mat.str-el↗

arXiv2018

Quantum Magnetic Properties in Perovskite with Anderson Localized Artificial Spin-1/2

Quantum magnetic properties in a geometrically frustrated lattice of spin-1/2 magnet, such as quantum spin liquid or solid and the associated spin fractionalization, are considered key in developing a new phase of matter. The feasibility of observing the quantum magnetic properties, usually found in geometrically frustrated lattice of spin-1/2 magnet, in a perovskite material with controlled disorder is demonstrated. It is found that the controlled chemical disorder, due to the chemical substitution of Ru ions by Co-ions, in a simple perovskite CaRuO3 creates a random prototype configuration of artificial spin-1/2 that forms dimer pairs between the nearest and further away ions. The localization of the Co impurity in the Ru matrix is analyzed using the Anderson localization formulation. The dimers of artificial spin-1/2, due to the localization of Co impurities, exhibit singlet-to-triplet excitation at low temperature without any ordered spin correlation. The localized gapped excitation evolves into a gapless quasi-continuum as dimer pairs break and create freely fluctuating fractionalized spins at high temperature. Together, these properties hint at a new quantum magnetic state with strong resemblance to the resonance valence bond system.

cond-mat.str-el↗

arXiv2017

Young's moduli of carbon materials investigated by various classical molecular dynamics schemes

Classical carbon potentials together with classical molecular dynamics are employed to calculate structures and physical properties of such carbon-based materials where quantum mechanical methods fail either due to the excessive size, irregular structure or long-time dynamics. Examples are given by recently synthesized free-standing carbon nanomembranes (CNM) with molecular thickness and macroscopic lateral size as well as by amorphous carbon. Although such potentials, as for instance implemented in LAMMPS, yield reasonably accurate bond lengths and angles for several carbon materials such as graphene, it is not clear how accurate they are in terms of mechanical properties such as Young's moduli. We performed large-scale classical molecular dynamics investigations of three carbon-based materials using the various potentials implemented in LAMMPS as well as the highly sophisticated EDIP potential of Nigel Marks. We demonstrate how the Young's moduli vary with classical potentials and compare to experimental results. Since classical descriptions of carbon are bound to be approximations it is not astonishing that different realizations yield differing results. One should therefore carefully check for which observables a certain potential is suited. We hope to contribute to such a clarification.

cond-mat.mtrl-sci↗

arXiv2015

Electronic nature of the lock-in magnetic transition in CeXAl4Si2

We have investigated the underlying magnetism in newly discovered single crystal Kondo lattices CeXAl4Si2, where X = Rh, Ir. We show that the compound undergoes an incommensurate-to-commensurate magnetic transition at Tc = 9.19 K (10.75 K in Ir). The spin correlation in the incommensurate phase is described by a spin density wave configuration of Ce-ions, which locks-in to the long-range antiferromagnetic order at T = Tc. The qualitative analysis of the experimental data suggests the role of the Fermi surface nesting, instead of the lattice distortion causing the Umklapp correction or the soliton propagation, as the primary mechanism behind this phenomenon.

cond-mat.str-el↗

arXiv2015

Magnetic fluctuations driven insulator-to-metal transition in Ca(Ir$_{1-x}$Ru$_{x}$)O$_{3}$

Magnetic fluctuations in transition metal oxides are a subject of intensive research because of the key role they are expected to play in the transition from the Mott insulator to the unconventional metallic phase of these materials, and also as drivers of superconductivity. Despite much effort, a clear link between magnetic fluctuations and the insulator-to-metal transition has not yet been established. Here we report the discovery of a compelling link between magnetic fluctuations and the insulator-to-metal transition in Ca(Ir$_{1-x}$Ru$_{x}$)O$_{3}$ perovskites as a function of the doping coefficient x. We show that when the material turns from insulator to metal, at a critical value of x$\sim$ 0.3, magnetic fluctuations change their character from antiferromagnetic, a Mott insulator phase, to ferromagnetic, an itinerant electron state with Hund's orbital coupling. These results are expected to have wide-ranging implications for our understanding of the unconventional properties of strongly correlated electrons systems

cond-mat.str-el↗

arXiv2015

Quasi-local critical nature of cooperative paramagnetic fluctuations in CaRuO$_{3}$ metal

We report new observation of cooperative paramagnetic fluctuations of Ru$^{4+}$ spins that coexist with the non-Fermi liquid state in CaRuO$_{3}$ perovskite below T $\simeq$ 22 K. Detailed electrical, magnetic and neutron scattering measurements reveal that the Ru$^{4+}$ ions reside in magnetic field independent random domains with dynamic properties that are reminiscent of the cooperative paramagnetic fluctuations. The linear ($E/T$) scaling of the dynamic susceptibilities and divergence of the mean relaxation time as $T$$\rightarrow$~0 K suggest quasi-local critical nature of the spin fluctuations. We argue that the non-Fermi liquid behavior arises due to the quantum critical nature of the cooperative paramagnetic fluctuations in CaRuO$_{3}$

cond-mat.str-el↗