Searcharxiv⌕ Search

arXiv subjects

G. D. Samolyuk

Publications and source records attributed to G. D. Samolyuk.

At least 19 recordsLinked to original sources
arXiv2020

Bulk and element specific magnetism of the medium and high entropy Cantor-Wu alloys

Magnetic Compton scattering, x-ray magnetic circular dichroism spectroscopy and bulk magnetometry measurements are performed on a set of medium (NiFeCo and NiFeCoCr) and high (NiFeCoCrPd and NiFeCoCrMn) entropy Cantor-Wu alloys. The bulk spin momentum densities determined by magnetic Compton scattering are remarkably isotropic, and this is a consequence of the smearing of the electronic structure by disorder scattering of the electron quasiparticles. Non-zero x-ray magnetic circular dichroism signals are observed for every element in every alloy indicating differences in the populations of the majority and minority spin states implying finite magnetic moments. When Cr is included in the solid solution, the Cr spin moment is unambiguously antiparallel to the total magnetic moment, while a vanishingly small magnetic moment is observed for Mn, despite calculations indicating a large moment. Some significant discrepancies are observed between the experimental bulk and surface magnetic moments. Despite the lack of quantitative agreement, the element specific surface magnetic moments seem to be qualitatively reasonable.

cond-mat.str-el↗
arXiv2019

Unfolding the complexity of quasi-particle physics in disordered materials

The concept of quasi-particles forms the theoretical basis of our microscopic understanding of emergent phenomena associated with quantum mechanical many-body interactions. However, quasi-particle theory in disordered materials has proven difficult, resulting in the predominance of mean-field solutions. Here we report first-principles phonon calculations and inelastic x-ray and neutron scattering measurements on equiatomic alloys (NiCo, NiFe, AgPd, and NiFeCo) with force constant dominant disorder - confronting a key 50-year-old assumption in the Hamiltonian of all mean-field quasi-particle solutions for off-diagonal disorder. Our results have revealed the presence of a large, and heretofore unrecognized, impact of local chemical environments on the distribution of the species-pair-resolved force constant disorder that can dominate phonon scattering. This discovery not only identifies a critical analysis issue that has broad implications for other elementary excitations such as magnons and skyrmions in magnetic alloys, but also provides an important tool for the design of materials with ultra-low thermal conductivity.

cond-mat.mtrl-sci↗
arXiv2019

Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys

Whilst it has long been known that disorder profoundly affects transport properties, recent measurements on a series of solid solution 3d-transition metal alloys reveal two orders of magnitude variations in the residual resistivity. Using ab-initio methods, we demonstrate that, while the carrier density of all alloys is as high as in normal metals, the electron mean-free-path can vary from ~10 Å (strong scattering limit) to ~10$^3$ Å (weak scattering limit). Here, we delineate the underlying electron scattering mechanisms responsible for this disparate behavior. While spin dependent site-diagonal disorder is always dominant, for alloys containing only Fe, Co, and Ni the majority spin channel experiences negligible disorder scattering, thereby providing a short circuit, while for Cr/Mn containing alloys both spin channels experience strong disorder scattering due to an electron filling effect. Unexpectedly, other scattering mechanisms (e.g. displacement scattering) are found to be relatively weak in most cases.

cond-mat.mtrl-sci↗
arXiv2015

Light atom quantum oscillations in UC and US

High energy vibrational scattering in the binary systems UC and US is measured using time-of-flight inelastic neutron scattering. A clear set of well-defined peaks equally separated in energy is observed in UC, corresponding to harmonic oscillations of the light C atoms in a cage of heavy U atoms. The scattering is much weaker in US and only a few oscillator peaks are visible. We show how the difference between the materials can be understood by considering the neutron scattering lengths and masses of the lighter atoms. Monte Carlo ray tracing is used to simulate the scattering, with near quantitative agreement with the data in UC, and some differences with US. The possibility of observing anharmonicity and anisotropy in the potentials of the light atoms is investigated in UC. Overall the observed data is well accounted for by considering each light atom as a single atom isotropic quantum harmonic oscillator.

cond-mat.mtrl-sci↗
arXiv2012

The influence of transition metal solutes on dislocation core structure and values of Peierls stress and barrier in tungsten

Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of $1/2<111>$ screw dislocations in binary tungsten-transition metal alloys (W$_{1-x}$TM$_{x}$) were investigated using first principles electronic structure calculations. The periodic quadrupole approach was applied to model the structure of $1/2<111>$ dislocation. Alloying with transition metals was modeled using the virtual crystal approximation and the applicability of this approach was assessed by calculating the equilibrium lattice parameter and elastic constants of the tungsten alloys. Reasonable agreement was obtained with experimental data and with results obtained from the conventional supercell approach. Increasing the concentration of a transition metal from the VIIIA group, i.e. the elements in columns headed by Fe, Co and Ni, leads to reduction of the $C^\prime$ elastic constant and increase of elastic anisotropy A=$C_{44}/C^\prime$. Alloying W with a group VIIIA transition metal changes the structure of the dislocation core from symmetric to asymmetric, similar to results obtained for W$_{1-x}$Re$_{x}$ alloys in the earlier work of Romaner {\it et al} (Phys. Rev. Lett. 104, 195503 (2010))\comments{\cite{WRECORE}}. In addition to a change in the core symmetry, the values of the Peierls stress and barrier are reduced. The latter effect could lead to increased ductility in a tungsten-based alloy\comments{\cite{WRECORE}}. Our results demonstrate that alloying with any of the transition metals from the VIIIA group should have similar effect as alloying with Re.

cond-mat.mtrl-sci↗
arXiv2012

Quantum oscillations of nitrogen atoms in uranium nitride

The vibrational excitations of crystalline solids corresponding to acoustic or optic one phonon modes appear as sharp features in measurements such as neutron spectroscopy. In contrast, many-phonon excitations generally produce a complicated, weak, and featureless response. Here we present time-of-flight neutron scattering measurements for the binary solid uranium nitride (UN), showing well-defined, equally-spaced, high energy vibrational modes in addition to the usual phonons. The spectrum is that of a single atom, isotropic quantum harmonic oscillator and characterizes independent motions of light nitrogen atoms, each found in an octahedral cage of heavy uranium atoms. This is an unexpected and beautiful experimental realization of one of the fundamental, exactly-solvable problems in quantum mechanics. There are also practical implications, as the oscillator modes must be accounted for in the design of generation IV nuclear reactors that plan to use UN as a fuel.

cond-mat.mtrl-sci↗
arXiv2009

Three- to Two-Dimensional Transition of the Electronic Structure in CaFe2As2 - parent compound for an iron arsenic high temperature superconductor

We use angle-resolved photoemission spectroscopy (ARPES) to study the electronic properties of CaFe2As2 - parent compound of a pnictide superconductor. We find that the structural and magnetic transition is accompanied by a three- to two-dimensional (3D-2D) crossover in the electronic structure. Above the transition temperature (Ts) Fermi surfaces around Gamma and X points are cylindrical and quasi-2D. Below Ts the former becomes a 3D ellipsoid, while the latter remains quasi-2D. This finding strongly suggests that low dimensionality plays an important role in understanding the superconducting mechanism in pnictides.

cond-mat.supr-con↗
arXiv2009

Resistivity Anisotropy of $AE$Fe$_2$As$_2$ ($AE$ =Ca, Sr, Ba): direct versus Montgomery technique measurements

The anisotropy of electrical resistivity was measured in parent compounds of the iron-arsenic high temperature superconductors, AEFe2As2 with Alkali Earth elements AE=Ca,Sr, Ba. Measurements were performed using both the Montgomery technique and direct resistivity measurements on samples cut along principal crystallographic directions. The anisotropy ratio γ_ρ=ρ_c/ρ_a is well below 10 for all compounds in the whole temperature range studied (4 to 300 K), in notable contrast to previous reports. The anisotropy at room temperature increases from about 2 in Ca, to about 4 in Sr and Ba. In all compounds the resistivity ratio decreases on cooling through the structural/antiferromagnetic transition temperature T_{SM}, with the change mainly coming from stronger variation in ρ_a as compared with ρ_c. This suggests that the transitions stronger affect the two-dimensional parts of the Fermi surface. We compare our experimental observations with band structure calculations, and find similar trend in the evolution of anisotropy with the size of AE ion. Our results show that the electronic structure of the iron pnictides has large contribution from three-dimensional areas of the Fermi surface.

cond-mat.supr-con↗
arXiv2008

Anisotropy of the Optimally-Doped Iron Pnictide Superconductor Ba(Fe0.926Co0.074)2As2

Anisotropies of electrical resistivity, upper critical field, London penetration depth and critical currents have been measured in single crystals of the optimally doped iron pnictide superconductor Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$, $x$=0.074 and $T_c \sim$23 K. The normal state resistivity anisotropy was obtained by employing both the Montgomery technique and direct measurements on samples cut along principal crystallographic directions. The ratio $γ_ρ = ρ_c /ρ_a$ is about 4$\pm$1 just above $T_c$ and becomes half of that at room temperature. The anisotropy of the upper critical field, $γ_{H} = H_{c2,ab} /H_{c2,c} $, as determined from specific heat measurements close to $T_c$, is in the range of 2.1 to 2.6, depending on the criterion used. A comparable low anisotropy of the London penetration depth, $γ_λ=λ_{c}/λ_{ab}$, was recorded from TDR measurements and found to persist deep into the superconducting state. An anisotropy of comparable magnitude was also found in the critical currents, $γ_j=j_{c,ab}/j_{c,c}$, as determined from both direct transport measurements ($\sim$1.5) and from the analysis of the magnetization data ($\sim$3). Overall, our results show that iron pnictide superconductors manifest anisotropies consistent with essentially three-dimensional intermetallic compound and bear little resemblance to cuprates.

cond-mat.supr-con↗
arXiv2008

Pressure-induced volume-collapsed tetragonal phase of CaFe2As2 as seen via neutron scattering

Recent investigations of the superconducting iron-arsenide families have highlighted the role of pressure, be it chemical or mechanical, in fostering superconductivity. Here we report that CaFe2As2 undergoes a pressure-induced transition to a non-magnetic, volume "collapsed" tetragonal phase, which becomes superconducting at lower temperature. Spin-polarized total-energy calculations on the collapsed structure reveal that the magnetic Fe moment itself collapses, consistent with the absence of magnetic order in neutron diffraction.

cond-mat.supr-con↗
arXiv2008

Character of magnetic instabilities in CaFe2As2

The density functional non-interacting susceptibility has been analyzed in different phases of CaFe2As2 and compared with similar data for pure d-metals. The conditions for the "no local moment" itinerant state with large frustrations are found for the "collapsed" phase (corresponding to superconducting phase). This itineracy determines the instability versus the incommensurate magnetic order for the narrow region of wave vectors. For the ambient pressure phase, the local moments on Fe atoms with much less frustrated antiferromagnetic interactions are stabilized and a magnetic short or long range order for all wave vectors is developed.

cond-mat.supr-con↗
arXiv2008

The Fermi surface of Ba(1-x)K(x)Fe2As2 and its evolution with doping

We use angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic properties of the newly discovered iron-arsenic superconductor, Ba(1-x)K(x)Fe2As2 and non-supercondcuting BaFe2As2. Our study indicates that the Fermi surface of the undoped, parent compound BaFe$_2$As$_2$ consists of hole pocket(s) at Gamma (0,0) and larger electron pocket(s) at X (1,0), in general agreement with full-potential linearized plane wave (FLAPW) calculations. Upon doping with potassium, the hole pocket expands and the electron pocket becomes smaller with its bottom approaching the chemical potential. Such an evolution of the Fermi surface is consistent with hole doping within a rigid band shift model. Our results also indicate that FLAPW calculation is a reasonable approach for modeling the electronic properties of both undoped and K-doped iron arsenites.

cond-mat.supr-con↗
arXiv2008

Fermi surface and strong coupling superconductivity in single crystal NdFeAsO_{1-x}F_x

We use angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic properties of the newly discovered oxypnictide superconductor, NdFeAsO_{1-x}F_x. We find a well-defined Fermi surface that consists of a large hole pocket at the Brillouin zone center and a smaller electron pocket in each corner of the Brillouin zone. The overall location and shape of the Fermi surface agrees reasonably well with calculations. The band dispersion is quite complicated with many flat bands located just below the chemical potential. We observe a superconducting gap of 20 meV, which indicates that this system is in the strong coupling regime. The emergence of a coherent peak below the critical temperature Tc and diminished spectral weight at the chemical potential above Tc closely resembles the spectral characteristics of the cuprates.

cond-mat.supr-con↗
arXiv2007

Variation of the magnetic ordering in GdT$_2$Zn$_{20}$ (T= Fe, Ru, Os, Co, Rh and Ir) and its correlation with the electronic structure of isostructural YT$_2$Zn$_{20}$

Magnetization, resistivity and specific heat measurements were performed on the solution-grown, single crystals of six GdT$_2$Zn$_{20}$ (T = Fe, Ru, Os, Co, Rh and Ir) compounds, as well as their Y analogues. For the Gd compounds, the Fe column members manifest a ferromagnetic (FM) ground state (with an enhanced Curie temperature, $T_{\mathrm{C}}$, for T = Fe and Ru), whereas the Co column members manifest an antiferromagnetic (AFM) ground state. Thermodynamic measurements on the YT$_2$Zn$_{20}$ revealed that the enhanced $T_{\mathrm{C}}$ for GdFe$_2$Zn$_{20}$ and GdRu$_2$Zn$_{20}$ can be understood within the framework of Heisenberg moments embedded in a nearly ferromagnetic Fermi liquid. Furthermore, electronic structure calculations indicate that this significant enhancement is due to large, close to the Stoner FM criterion, transition metal partial density of states at Fermi level, whereas the change of FM to AFM ordering is associated with filling of electronic states with two additional electrons per formula unit. The degree of this sensitivity is addressed by the studies of the pseudo-ternary compounds Gd(Fe$_x$Co$_{1-x}$)$_2$Zn$_{20}$ and Y(Fe$_x$Co$_{1-x}$)$_2$Zn$_{20}$ which clearly reveal the effect of 3d band filling on their magnetic properties.

cond-mat.str-el↗
arXiv2006

High temperature ferromagnetism in GdFe2Zn20: large, local moments embedded in the nearly ferromagnetic Fermi liquid compound YFe2Zn20

The RFe$_2$Zn$_{20}$ series manifests strongly correlated electron behavior for the non-magnetic R = Y member and remarkably high temperature, ferromagnetic ordering ($T_C$ = 86 K) for the local moment bearing R = Gd member (a compound that is less than 5% atomic Gd). In contrast, the isostructural RCo$_2$Zn$_{20}$ series manifests a more typical ordering temperature ($T_N$ = 5.7 K for GdCo$_2$Zn$_{20}$) and YCo$_2$Zn$_{20}$ does not show signs of correlated electron behavior. Studies of R(Fe$_x$Co$_{1-x}$)$_2$Zn$_{20}$ (R = Gd, Y), combined with bandstructure calculations for the end members, reveal that YFe$_2$Zn$_{20}$ is a nearly ferromagnetic Fermi liquid and that the remarkably high $T_C$ associated with GdFe$_2$Zn$_{20}$ is the result of submerging a large local moment into such a highly polarizable matrix. These results indicate that the RFe$_2$Zn$_{20}$ series, and more broadly the RT$_2$Zn$_{20}$ (T = Fe, Co, Ni, Mn, Ru, Rh, Os, Ir, Pt) isostructural family of compounds, offer an exceptionally promising phase space for the study of the interaction between local moment and correlated electron effects near the dilute R limit.

cond-mat.str-el↗
arXiv2005

Electronic structure and anisotropic transport properties in hexagonal YPtIn and LuAgGe ternary compounds

We present anisotropic, zero applied magnetic field, temperature dependent resistivity measurements on hexagonal, non-magnetic, YPtIn and LuAgGe single crystals. For these materials the in-plane resistivity, $ρ_{ab}$, is significantly higher than the $c$ - axis one, $ρ_c$, with $ρ_{ab}/ρ_c \approx 1.4$ for YPtIn and $\approx 4.2 - 4.7$ for LuAgGe. The connection between the electronic structure and the anisotropic transport properties is discussed using density functional calculations that link the observed anisotropy with a specific shape of Fermi surface and anisotropy of the Fermi velocities.

cond-mat.mtrl-sci↗
arXiv2004

Role of Disorder in Mn:GaAs, Cr:GaAs, and Cr:GaN

We present calculations of magnetic exchange interactions and critical temperature T_c in Mn:GaAs, Cr:GaAs and Cr:GaN. The local spin density approximation is combined with a linear-response technique to map the magnetic energy onto a Heisenberg hamiltonion, but no significant further approximations are made. Special quasi-random structures in large unit cells are used to accurately model the disorder. T_c is computed using both a spin-dynamics approach and the cluster variation method developed for the classical Heisenberg model. We show the following: (i) configurational disorder results in large dispersions in the pairwise exchange interactions; (ii) the disorder strongly reduces T_c; (iii) clustering in the magnetic atoms, whose tendency is predicted from total-energy considerations, further reduces T_c. Additionally the exchange interactions J(R) are found to decay exponentially with distance R^3 on average; and the mean-field approximation is found to be a very poor predictor of T_c, particularly when J(R) decays rapidly. Finally the effect of spin-orbit coupling on T_c is considered. With all these factors taken into account, T_c is reasonably predicted by the local spin-density approximation in MnGaAs without the need to invoke compensation by donor impurities.

cond-mat.mtrl-sci↗