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We report a detailed experimental and theoretical study on the effect of hydrostatic pressure on the structural and magnetic aspects of the layered honeycomb antiferromagent $\alpha$-RuCl$_{3}$. Magnetic susceptibility measurements performed under almost ideal hydrostatic-pressure conditions yield that the phase transition to zigzag-type antiferromagnetic order at $T_N$ = 7.3 K can be rapidly suppressed to about 6.1 K. A further suppression with increasing pressure is impeded due to the occurrence of a pressure-induced structural transition at $p \geq$ 104 MPa, accompanied by a strong dimerization of Ru-Ru bonds, which gives rise to a collapse of the magnetic susceptibility. Whereas the dimerization transition is strongly first order, as reflected by large discontinuous changes in $\chi$ and pronounced hysteresis effects, the magnetic transition under varying pressure and magnetic field also reveals indications for a weakly first-order transition. We assign this observation to a strong magnetoelastic coupling in this system. Measurements of $\chi$ under varying pressure in the paramagnetic regime ($T > T_N$) and before dimerization ($p <$ 100 MPa) reveal a considerable increase of $\chi$ with pressure. These experimental observations are consistent with the results of ab-initio Density Functional Theory (DFT) calculations on the pressure-dependent structure and the corresponding pressure-dependent magnetic model. Comparative susceptibility measurements on a second crystal showing two consecutive magnetic transitions instead of one, indicating the influence of stacking faults. Using different temperature-pressure protocols the effect of these stacking faults can be temporarily overcome, transforming the magnetic state from a multiple-$T_N$ into a single-$T_N$ state.

Metastable defects can decisively influence the diode factor and thus the efficiency of a solar cell. The diode factor is also influenced by the doping level and the recombination mechanisms in the solar cell. Here we quantify how the various parameters change the diode factor by photoluminescence measurements and simulations. In addition, we show that backside recombination reduces the open circuit voltage in CuInSe2 solar cells by more than 40 mV. Passivation by a Ga gradient is shown to be as efficient as a passivation by dielectric layers. Increased backside recombination reduces the diode factor, not because of less metastable defect transformation but because of a sublinear increase in photo generated carriers with excitation. This reduction in diode factor is unwanted, since the increased recombination reduces the voltage. A higher doping level, on the other hand, reduces the diode factor, thereby increasing the fill factor, and at the same time increases the voltage.

The quantum-spin S = 1=2 chain system Cs$_2$CuCl$_4$ is of high interest due to competing anti-ferromagnetic intra-chain J and inter-chain exchange J' interactions and represents a paramount example for Bose-Einstein condensation of magnons [R. Coldea et al., Phys. Rev. Lett. 88, 137202 (2002)]. Substitution of chlorine by bromine allows tuning the competing exchange interactions and corresponding magnetic frustration. Here we report on electron spin resonance (ESR) in single crystals of Cs$_2$CuCl$_{4-x}$Br$_x$ with the aim to analyze the evolution of anisotropic exchange contributions. The main source of the ESR linewidth is attributed to the uniform Dzyaloshinskii-Moriya interaction. The vector components of the Dzyaloshinskii-Moriya interaction are determined from the angular dependence of the ESR spectra using a high-temperature approximation. The obtained results support the site selectivity of the Br substitution suggested from the evolution of lattice parameters and magnetic susceptibility dependent on the Br concentration.

We present a study of the magnetic susceptibility $\chi_{mol}$ under variable hydrostatic pressure on single crystals of Cs$_2$CuCl$_{4-x}$Br$_x$. This includes the border compounds \textit{x} = 0 and 4, known as good realizations of the distorted triangular-lattice spin-1/2 Heisenberg antiferromagnet, as well as the isostructural stoichiometric systems Cs$_2$CuCl$_{3}$Br$_1$ and Cs$_2$CuCl$_{2}$Br$_2$. For the determination of the exchange coupling constants $J$ and $J^{\prime}$, $\chi_{mol}$ data were fitted by a $J-J^{\prime}$ model \cite{Schmidt2015}. Its application, validated for the border compounds, yields a degree of frustration $J^{\prime}$/$J$ = 0.47 for Cs$_2$CuCl$_3$Br$_1$ and $J^{\prime}$/$J$ $\simeq$ 0.63 - 0.78 for Cs$_2$CuCl$_2$Br$_2$, making these systems particular interesting representatives of this family. From the evolution of the magnetic susceptibility under pressure up to about 0.4\,GPa, the maximum pressure applied, two observations were made for all the compounds investigated here. First, we find that the overall energy scale, given by $J_c = (J^2$ + $J^{\prime 2}$)$^{1/2}$, increases under pressure, whereas the ratio $J^{\prime}$/$J$ remains unchanged in this pressure range. These experimental observations are in accordance with the results of DFT calculations performed for these materials. Secondly, for the magnetoelastic coupling constants, extraordinarily small values are obtained. We assign these observations to a structural peculiarity of this class of materials.

We report an experimental and theoretical study of the low-temperature specific heat $C$ and magnetic susceptibility $\chi$ of the layered anisotropic triangular-lattice spin-1/2 Heisenberg antiferromagnets Cs$_2$CuCl$_{4-x}$Br$_x$ with $x$ = 0, 1, 2, and 4. We find that the ratio $J'/J$ of the exchange couplings ranges from 0.32 to $\approx 0.78$, implying a change (crossover or quantum phase transition) in the materials' magnetic properties from one-dimensional (1D) behavior for $J'/J < 0.6$ to two-dimensional (2D) behavior for $J'/J \approx 0.78$ behavior. For $J'/J < 0.6$, realized for $x$ = 0, 1, and 4, we find a magnetic contribution to the low-temperature specific heat, $C_{\rm m} \propto T$, consistent with spinon excitations in 1D spin-1/2 Heisenberg antiferromagnets. Remarkably, for $x$ = 2, where $J'/J \approx 0.78$ implies a 2D magnatic character, we also observe $C_{\rm m} \propto T$. This finding, which contrasts the prediction of $C_{\rm m} \propto T^2$ made by standard spin-wave theories, shows that Fermi-like statistics also plays a significant role for the magnetic excitations in frustrated spin-1/2 2D antiferromagnets.

We construct a many-body theory of magneto-elasticity in one dimension and show that the dynamical correlation functions of the quantum magnet, connecting the spins with phonons, involve all energy scales. Accounting for all magnetic states non-perturbatively via the exact diagonalisation techniques of Bethe ansatz, we find that the renormalisation of the phonon velocity is a non-monotonous function of the external magnetic field and identify a new mechanism for attenuation of phonons - via hybridisation with the continuum of excitations at high energy. We conduct ultrasonic measurements on a high-quality single crystal of the frustrated spin-1/2 Heisenberg antiferromagnet $\textrm{Cs}_{2}\textrm{CuCl}_{4}$ in its one-dimensional regime and confirm the theoretical predictions, demonstrating that ultrasound can be used as a powerful probe of strong correlations in one dimension., Comment: 17 pages, 9 figures

We present a detailed study of the combined effects of Sr substitution and hydrostatic pressure on the ground-state properties of CaFe$_2$As$_2$. Measurements of the electrical resistance and magnetic susceptibility, both at ambient and finite pressure $P$ $\leq$ 2$\,$GPa, were performed on Ca$_{1-x}$Sr$_x$Fe$_2$As$_2$ single crystals grown out of Sn flux. We find that upon Sr substitution the ranges of stability of both the structural-magnetic transition and the transition into the non-magnetic collapsed tetragonal phase are shifted to higher pressure levels with the latter moving at a higher rate. This suggests the possibility of separating the two phase lines, which intersect already at elevated temperatures for $x$ = 0 and low Sr concentration levels. For $x$ = 0.177 we find strong evidence that both phases remain separated down to lowest temperature and that a zero-resistance state emerges in this intermediate pressure window. This observation indicates that Sr-substitution combined with hydrostatic pressure provides another route for stabilizing superconductivity in CaFe$_2$As$_2$. Our results are consistent with the notion that (i) preserving the fluctuations associated with the structural-magnetic transition to low temperatures is vital for superconductivity to form in this material and that (ii) the non-magnetic collapsed tetragonal phase is detrimental for superconductivity., Comment: 11 pages, 10 figures

Magneto-acoustic investigations of the frustrated triangular-lattice antiferromagnet Cs2CuCl4 were performed for the longitudinal modes c11 and c33 in magnetic fields along the a-axis. The temperature dependence of the sound velocity at zero field shows a mild softening at low temperature and displays a small kink-like anomaly at TN. Isothermal measurements at T < TN of the sound attenuation reveal two closely-spaced features of different character on approaching the materials quantum-critical point (QCP) around Bs = 8.5 T for B // a. The peak at slightly lower fields remains sharp down to the lowest temperature and can be attributed to the ordering temperature TN(B). The second anomaly which is rounded and which becomes reduced in size upon cooling is assigned to the materials spin-liquid properties preceding the long-range antiferromagnetic ordering. These two features merge upon cooling suggesting a coincidence at the QCP. The elastic constant at lowest temperatures of our experiment at 32 mK can be well described by a Landau free energy model with a very small magnetoelastic coupling constant G/kB = 2.8 K. The applicability of this classical model indicates the existence of a small gap in the magnetic excitation spectrum which drives the system away from quantum criticality.

We present a contact mechanics problem, which we consider to be representative for contacts between nominally flat surfaces. The main ingredients of the mathematically fully defined contact problem are: Self-affine roughness, linear elasticity, the small-slope approximation, and short-range adhesion between the frictionless surfaces. Surface energies, elastic contact modulus and computer-generated surface topographies are provided at www.lms.uni-saarland.de/contact-mechanics-challenge. To minimize the undesirable but frequent problem of unit conversion errors, we provide some benchmark results, such as the relative contact area as a function of load $a_{\rm r}(L)$ between $0.1\%$ and $15\%$ relative contact. We call theorists and numericists alike to predict quantities that contain more information than $a_{\rm r}(L)$ and provide information on how to submit predictions. Examples for quantities of interest are the mean gap or contact stiffness as a function of load as well as distributions of contact patch size, interfacial stress, and interfacial separation at a reference load. Numerically accurate reference results will be disseminated in subsequent work including an evaluation of the submitted results., Comment: 5 pages, 4 figures, see http://www.lms.uni-saarland.de/contact-mechanics-challenge for details

Percolation is a concept widely used in many fields of research and refers to the propagation of substances through porous media (e.g., coffee filtering), or the behaviour of complex networks (e.g., spreading of diseases). Percolation theory asserts that most percolative processes are universal, that is, the emergent powerlaws only depend on the general, statistical features of the macroscopic system, but not on specific details of the random realisation. In contrast, our computer simulations of the leakage through a seal---applying common assumptions of elasticity, contact mechanics, and fluid dynamics---show that the critical behaviour (how the flow ceases near the sealing point) solely depends on the microscopic details of the last constriction. It appears fundamentally impossible to accurately predict from statistical properties of the surfaces alone how strongly we have to tighten a water tap to make it stop dripping and also how it starts dripping once we loosen it again., Comment: 9 pages, 5 figures

We present temperature-dependent in-plane resistivity measurements on FeSe single crystals under He-gas pressure up to 800 MPa and magnetic fields $B \leq$ 10 T. A sharp phase transition anomaly is revealed at the tetragonal-to-orthorhombic transition at $T_s$ slightly below 90 K. $T_s$ becomes reduced with increasing pressure in a linear fashion at a rate d$T_{s}$/d$P$ $\simeq$ -31 K/GPa. This is accompanied by a $P$-linear increase of the superconducting transition temperature at $T_c \sim$ 8.6 K with d$T_{c}$/d$P$ $\simeq$ +5.8 K/GPa. Pressure studies of the normal-state resistivity highlight two distinctly different regimes: for $T > T_s$, i.e., in the tetragonal phase, the in-plane resistivity changes strongly with pressure. This contrasts with the state deep in the orthorhombic phase at $T \ll T_s$, preceding the superconducting transition. Here a $T$-linear resistivity is observed the slope of which does not change with pressure. Resistivity studies in varying magnetic fields both at ambient and finite pressure reveal clear changes of the magnetoresistance, $\Delta \rho \propto B^{2}$, upon cooling through $T_s$. Our data are consistent with a reconstruction of the Fermi surface accompanying the structural transition.

We study numerically local models for the mechanical contact between two solids with rough surfaces. When the solids softly touch either through adhesion or by a small normal load $L$, contact only forms at isolated patches and fluids can pass through the interface. When the load surpasses a threshold value, $L_c$, adjacent patches coalesce at a critical constriction, i.e., near points where the interfacial separation between the undeformed surfaces forms a saddle point. This process is continuous without adhesion and the interfacial separation near percolation is fully defined by scaling factors and the sign of $L_c-L$. The scaling factors lead to a Reynolds flow resistance which diverges as $(L_c-L)^\beta$ with $\beta = 3.45$. Contact merging and destruction near saddle points becomes discontinuous when either short-range adhesion or specific short-range repulsion are added to the hard-wall repulsion. These results imply that coalescence and break-up of contact patches can contribute to Coulomb friction and contact aging., Comment: 6 pages, 6 figures, submitted to Euro. Phys. Lett

The spin excitations in the spin-liquid phase of the anisotropic triangular lattice quantum antiferromagnet Cs$_2$CuCl$_4$ have been shown to propagate dominantly along the crystallographic $b$ axis. To test this dimensional reduction scenario, we have performed ultrasound experiments in the spin-liquid phase of Cs$_2$CuCl$_4$ probing the elastic constant $c_{22}$ and the sound attenuation along the $b$ axis as a function of an external magnetic field along the $a$ axis. We show that our data can be quantitatively explained within the framework of a nearest-neighbor spin-$1/2$ Heisenberg chain, where fermions are introduced via the Jordan-Wigner transformation and the spin-phonon interaction arises from the usual exchange-striction mechanism., Comment: 5 pages, 5 figures; minor corrections of some factors of $b$

We systematically check explicit and implicit assumptions of Persson's contact mechanics theory. It casts the evolution of the pressure distribution ${\rm Pr}(p)$ with increasing resolution of surface roughness as a diffusive process, in which resolution plays the role of time. The tested key assumptions of the theory are: (a) the diffusion coefficient is independent of pressure $p$, (b) the diffusion process is drift-free at any value of $p$, (c) the point $p=0$ acts as an absorbing barrier, i.e., once a point falls out of contact, it never reenters again, (d) the Fourier component of the elastic energy is only populated if the appropriate wave vector is resolved, and (e) it no longer changes when even smaller wavelengths are resolved. Using high-resolution numerical simulations, we quantify deviations from these approximations and find quite significant discrepancies in some cases. For example, the drift becomes substantial for small values of $p$, which typically represent points in real space close to a contact line. On the other hand, there is a significant flux of points reentering contact. These and other identified deviations cancel each other to a large degree, resulting in an overall excellent description for contact area, contact geometry, and gap distribution functions. Similar fortuitous error cancellations cannot be guaranteed under different circumstances, for instance when investigating rubber friction. The results of the simulations may provide guidelines for a systematic improvement of the theory., Comment: 27 pages, 16 figures, accepted for publication by Journal of Physics: Condensed Matter

The description of elastic, nonadhesive contacts between solids with self-affine surface roughness seems to necessitate knowledge of a large number of parameters. However, few parameters suffice to determine many important interfacial properties as we show by combining dimensional analysis with numerical simulations. This insight is used to deduce the pressure dependence of the relative contact area and the mean interfacial separation $\Delta \bar{u}$ and to present the results in a compact form. Given a proper unit choice for pressure $p$, i.e., effective modulus $E^*$ times the root-mean-square gradient $\bar{g}$, the relative contact area mainly depends on $p$ but barely on the Hurst exponent $H$ even at large $p$. When using the root-mean-square height $\bar{h}$ as unit of length, $\Delta \bar{u}$ additionally depends on the ratio of the height spectrum cutoffs at short and long wavelengths. In the fractal limit, where that ratio is zero, solely the roughness at short wavelengths is relevant for $\Delta \bar{u}$. This limit, however, should not be relevant for practical applications. Our work contains a brief summary of the employed numerical method Green's function molecular dynamics including an illustration of how to systematically overcome numerical shortcomings through appropriate finite-size, fractal, and discretization corrections. Additionally, we outline the derivation of Persson theory in dimensionless units. Persson theory compares well to the numerical reference data., Comment: 16 pages, 13 figures

Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of cases where this is unjustified because the system is only locally in equilibrium. In particular, the fractional charges of atoms, clusters, or solids tend to not only depend on atomic positions but also on how the system reached its state. For example, the charge of an isolated solid -- and thus the forces between atoms in that solid -- usually depends on the counterbody with which it has last formed contact. Similarly, the charge of an atom, resulting from the dissociation of a molecule, can differ for different solvents in which the dissociation took place. In this paper we demonstrate that such charge-transfer history effects can be accounted for by assigning discrete oxidation states to atoms. With our method, an atom can donate an integer charge to another, nearby atom to change its oxidation state as in a redox reaction. In addition to integer charges, atoms can exchange "partial charges" which are determined with the split charge equilibration method., Comment: 11 pages, 7 figures

We study fluid flow at the interfaces between elastic solids with randomly rough, self-affine surfaces. We show by numerical simulation that elastic deformation lowers the relative contact area at which contact patches percolate in comparison to traditional approaches to seals. Elastic deformation also suppresses leakage through contacts even far away from the percolation threshold. Reliable estimates for leakage can be obtained by combining Persson's contact mechanics theory with a slightly modified version of Bruggeman's effective-medium solution of the Reynolds equation., Comment: 4 pages, 3 figures

Batteries are pivotal components in overcoming some of today's greatest technological challenges. Yet to date there is no self-consistent atomistic description of a complete battery. We take first steps toward modeling of a battery as a whole microscopically. Our focus lies on phenomena occurring at the electrode-electrolyte interface which are not easily studied with other methods. We use the redox split-charge equilibration (redoxSQE) method that assigns a discrete ionization state to each atom. Along with exchanging partial charges across bonds, atoms can swap integer charges. With redoxSQE we study the discharge behavior of a nano-battery, and demonstrate that this reproduces the generic properties of a macroscopic battery qualitatively. Examples are the dependence of the battery's capacity on temperature and discharge rate, as well as performance degradation upon recharge., Comment: 14 pages, 10 figures

We review recent results of non-ideal magnetohydrodynamic models for the fragmentation of molecular clouds and the collapse of cloud cores to form protostar-disk systems. Thin-disk models can elucidate many aspects of the physical problem and allow the calculation of large dynamic range of time and length scales., Comment: 8 pages, 6 figures, to appear in ASP Conference Series, New Trends in Radio Astronomy in the ALMA Era, ed. S. Yamamoto

We report on measurements of the magnetic susceptibility and electrical resistance under He-gas pressure on single crystals of Ca(Fe$_{1-x}$Co$_{x}$)$_{2}$As$_{2}$. We find that for properly heat-treated crystals with modest Co-concentration, $x$ = 0.028, the salient ground states associated with iron-arsenide superconductors, i.e., orthorhombic/antiferromagnetic (o/afm), superconducting, and nonmagnetic collapsed-tetragonal (cT) states can be accessed all in one sample with reasonably small and truly hydrostatic pressure. This is possible owing to the extreme sensitivity of the o/afm (for $T \leq$ $T_{s,N}$) and superconducting ($T \leq T_c$) states against variation of pressure, disclosing pressure coefficients of d$T_{s,N}$/d$P$ = -(1100 $\pm$ 50) K/GPa and d$T_{c}$/d$P$ = -(60 $\pm$ 3) K/GPa, respectively. Systematic investigations of the various phase transitions and ground states via pressure tuning revealed no coexistence of bulk superconductivity (sc) with the o/afm state which we link to the strongly first-order character of the corresponding structural/magnetic transition in this compound. Our results, together with literature results, indicate that preserving fluctuations associated with the o/afm transition to low enough temperatures is vital for sc to form., Comment: 5 pages, 3 figures; shortened version

We report on the measurement of the magnetic susceptibility and of ESR transitions in the garnet substance Tb$_3$Ga$_5$O$_{12}$ (TGG). The results are compared with a calculation in the framework of crystal field theory for the orthorhombic surroundings of the six inequivalent Tb ions of TGG. We also present a calculation of the magnetization for the three main crystal directions., Comment: 15 pages, 6 figures

We report on the realization of a capacitive dilatometer, designed for high-resolution measurements of length changes of a material for temperatures 1.4 K $\leq T \leq$ 300 K and hydrostatic pressure $P \leq$ 250 MPa. Helium ($^4$He) is used as a pressure-transmitting medium, ensuring hydrostatic-pressure conditions. Special emphasis has been given to guarantee, to a good approximation, constant-pressure conditions during temperature sweeps. The performance of the dilatometer is demonstrated by measurements of the coefficient of thermal expansion at pressures $P \simeq$ 0.1 MPa (ambient pressure) and 104 MPa on a single crystal of azurite, Cu$_3$(CO$_3$)$_2$(OH)$_2$, a quasi-one-dimensional spin S = 1/2 Heisenberg antiferromagnet. The results indicate a strong effect of pressure on the magnetic interactions in this system., Comment: 8 pages, 7 figures, published in Rev. Sci. Instrum with minor changes

We report on high-resolution acoustic, specific-heat and thermal expansion measurements in the vicinity of the antiferromagnetic phase transition at T_N = 1.88 K on a high-quality single crystal of the natural mineral azurite. A detailed investigation of the critical contribution to the various quantities at T_N is presented. The set of critical exponents and amplitude ratios of the singular contributions above and below the transition indicate that the system can be reasonably well described by a three-dimensional Heisenberg antiferromagnet., Comment: 9 pages, 3 figures, proceedings of ICM 2012, JKPS