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Arthur Ernst

Publications and source records attributed to Arthur Ernst.

At least 37 records · Page 2Linked to original sources

Entanglement balance of quantum $(e,2e)$ scattering processes

The theory of quantum information constitutes the functional value of the quantum entanglement, i.e., quantum entanglement is essential for high fidelity of quantum protocols, while fundamental physical processes behind the formation of quantum entanglement are less relevant for practical purposes. In the present work, we explore physical mechanisms leading to the emergence of quantum entanglement in the initially disentangled system. In particular, we analyze spin entanglement of outgoing electrons in a nonrelativistic quantum $(e,2e)$ collision on a target with one active electron. Our description exploits the time-dependent scattering formalism for typical conditions of scattering experiments, and contrary to the customary stationary formalism operates with realistic scattering states. We quantify the spin entanglement in the final scattering channel through the pair concurrence and express it in terms of the experimentally measurable spin-resolved $(e,2e)$ triple differential cross sections. Besides, we consider Bell's inequality and inspect the regimes of its violation in the final channel. We address both the pure and the mixed initial spin state cases and uncover kinematical conditions of the maximal entanglement of the outgoing electron pair. The numerical results for the pair concurrence, entanglement of formation, and violation of Bell's inequality obtained for the $(e,2e)$ ionization process of atomic hydrogen show that the entangled electron pairs indeed can be formed in the $(e,2e)$ collisions even with spin-unpolarized projectile and target electrons in the initial channel. The positive entanglement balance---the difference between entanglements of the initial and final electron pairs---can be measured in the experiment.

quant-ph↗

Orbitally resolved superconductivity in real space: FeSe

Multi-orbital superconductors combine unconventional pairing with complex band structures, where different orbitals in the bands contribute to a multitude of superconducting gaps. We here demonstrate a fresh approach using low-temperature scanning tunneling microscopy (LT-STM) to resolve the contributions of different orbitals to superconductivity. This approach is based on STM's capability to resolve the local density of states (LDOS) with a combined high energy and sub unit-cell resolution. This technique directly determines the orbitals on defect free crystals without the need for scatters on the surface and sophisticated quasi-particle interference (QPI) measurements. Taking bulk FeSe as an example, we directly resolve the superconducting gaps within the units cell using a 30 mK STM. In combination with density functional theory calculations, we are able to identify the orbital character of each gap.

cond-mat.supr-con↗

First-principles investigations of the magnetic phase diagram of Gd$_{1-x}$Ca$_{x}$MnO$_{3}$

We studied for the first time the magnetic phase diagram of the rare-earth manganites series Gd$_{1-x}$Ca$_{x}$MnO$_{3}$ (GCMO) over the full concentration range based on density functional theory. GCMO has been shown to form solid solutions. We take into account this disordered character by adapting special quasi random structures at different concentration steps. The magnetic phase diagram is mainly described by means of the magnetic exchange interactions between the Mn sites and Monte Carlo simulations were performed to estimate the corresponding transition temperatures. They agree very well with recent experiments. The hole doped region $x<0.5$ shows a strong ferromagnetic ground state, which competes with A-type antiferromagnetism at higher Ca concentrations $x>0.6$.

cond-mat.mtrl-sci↗

Unique thickness-dependent properties of the van der Waals interlayer antiferromagnet $\mathrm{MnBi_2Te_4}$ films

Using density functional theory and Monte Carlo calculations, we study the thickness dependence of the magnetic and electronic properties of a van der Waals interlayer antiferromagnet in the two-dimensional limit. Considering $\mathrm{MnBi_2Te_4}$ as a model material, we find it to demonstrate a remarkable set of thickness-dependent magnetic and topological transitions. While a single septuple layer block of $\mathrm{MnBi_2Te_4}$ is a topologically trivial ferromagnet, the thicker films made of an odd (even) number of blocks are uncompensated (compensated) interlayer antiferromagnets, which show wide bandgap quantum anomalous Hall (zero plateau quantum anomalous Hall) states. Thus, $\mathrm{MnBi_2Te_4}$ is the first stoichiometric material predicted to realize the zero plateau quantum anomalous Hall state intrinsically. This state has been theoretically shown to host the exotic axion insulator phase.

cond-mat.mtrl-sci↗

Highly-ordered wide bandgap materials for quantized anomalous Hall and magnetoelectric effects

An interplay of spin-orbit coupling and intrinsic magnetism is known to give rise to the quantum anomalous Hall and topological magnetoelectric effects under certain conditions. Their realization could open access to low power consumption electronics as well as many fundamental phenomena like image magnetic monopoles, Majorana fermions and others. Unfortunately, being realized very recently, these effects are only accessible at extremely low temperatures and the lack of appropriate materials that would enable the temperature increase is a most severe challenge. Here, we propose a novel material platform with unique combination of properties making it perfectly suitable for the realization of both effects at elevated temperatures. The key element of the computational material design is an extension of a topological insulator (TI) surface by a thin film of ferromagnetic insulator, which is both structurally and compositionally compatible with the TI. Following this proposal we suggest a variety of specific systems and discuss their numerous advantages, in particular wide band gaps with the Fermi level located in the gap.

cond-mat.mtrl-sci↗

Tuning the probability of defect formation via substrate strains in Sr$_2$FeMoO$_6$ films

Since oxide materials like Sr$_2$FeMoO$_6$ are usually applied as thin films, we studied the effect of biaxial strain, resulting from the substrate, on the electronic and magnetic properties and, in particular, on the formation energy of point defects. From our first-principles calculations, we determined that the probability of forming point defects - like vacancies or substitutions - in Sr$_2$FeMoO$_6$ could be adjusted by choosing a proper substrate. For example, the amount of anti-site disorder can be reduced with compressive strain in order to obtain purer Sr$_2$FeMoO$_6$ as needed for spintronic applications, while the formation of oxygen vacancies is more likely for tensile strain, which improves the functionality of Sr$_2$FeMoO$_6$ as a basis material of solid oxide fuel cells. In addition, we were also be able to include the oxygen partial pressure in our study by using its thermodynamic connection with the chemical potential. Strontium vacancies become for example more likely than oxygen vacancies at a pressure of 1$\,$bar. Hence, this degree of freedom might offer in general another potential method for defect engineering in oxides besides, e.g., experimental growth conditions like temperature or gas pressure.

cond-mat.mtrl-sci↗

Variation of magnetic properties of Sr$_2$FeMoO$_6$ due to oxygen vacancies

Oxygen vacancies can be of utmost importance for improving or deteriorating physical properties of oxide materials. Here, we studied from first-principles the electronic and magnetic properties of oxygen vacancies in the double perovskite Sr$_2$FeMoO$_6$ (SFMO). We show that oxygen vacancies can increase the Curie temperature in SFMO, although the total magnetic moment is reduced at the same time. We found also that the experimentally observed valence change of the Fe ions from $3+$ to $2+$ in the x-ray magnetic circular dichroism (XMCD) measurements is better explained by oxygen vacancies than by the assumed mixed valence state. The agreement of the calculated x-ray absorption spectra and XMCD results with experimental data is considerably improved by inclusion of oxygen vacancies.

cond-mat.mtrl-sci↗

Large Tunneling Anisotropic Magnetoresistance mediated by Surface States

We investigated the tunneling anisotropic magnetoresistance (TAMR) in thick hcp Co films at cryogenic temperatures using scanning tunneling microscopy. At around -350 mV, a strong TAMR up to 30\% is found with a characteristic voltage dependence and a reversal of sign. With the help of \textit{ab initio} calculations the TAMR can be traced back to a spin-polarized occupied surface states that experience a strong spin-orbit interaction leading to a magnetization direction depending hybridization with bulk states.

cond-mat.mes-hall↗

Spectroscopic perspective on the interplay between electronic and magnetic properties of magnetically doped topological insulators

We combine low energy muon spin rotation (LE-$μ$SR) and soft-X-ray angle-resolved photoemission spectroscopy (SX-ARPES) to study the magnetic and electronic properties of magnetically doped topological insulators, (Bi,Sb)$_2$Te$_3$. We find that one achieves a full magnetic volume fraction in samples of (V/Cr)$_x$(Bi,Sb)$_{2-x}$Te$_3$ at doping levels x $\gtrsim$ 0.16. The observed magnetic transition is not sharp in temperature indicating a gradual magnetic ordering. We find that the evolution of magnetic ordering is consistent with formation of ferromagnetic islands which increase in number and/or volume with decreasing temperature. Resonant ARPES at the V $L_3$ edge reveals a nondispersing impurity band close to the Fermi level as well as V weight integrated into the host band structure. Calculations within the coherent potential approximation of the V contribution to the spectral function confirm that this impurity band is caused by V in substitutional sites. The implications of our results on the observation of the quantum anomalous Hall effect at mK temperatures are discussed.

cond-mat.mtrl-sci↗

Impurity states in the magnetic topological insulator V:(Bi,Sb)$_2$Te$_3$

The ferromagnetic topological insulator V:(Bi,Sb)$_2$Te$_3$ has been recently reported as a quantum anomalous Hall (QAH) system. Yet the microscopic origins of the QAH effect and the ferromagnetism remain unclear. One key aspect is the contribution of the V atoms to the electronic structure. Here the valence band of V:(Bi,Sb)$_2$Te$_3$ thin films was probed in an element-specific way by resonant photoemission spectroscopy. The signature of the V $3d$ impurity band was extracted, and exhibits a high density of states near Fermi level. First-principles calculations support the experimental results and indicate the coexistence of ferromagnetic superexchange and double exchange interactions. The observed impurity band is thus expected to contribute to the ferromagnetism via the interplay of different mechanisms.

cond-mat.str-el↗

Quantitative description of short-range order and its influence on the electronic structure in Ag-Pd alloys

We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is affected by chemical disorder, which in turn is reflected in the fine structure of the DOS and, hence, in the outcome of spectroscopic measurements. We aim at quantifying the degree of potential SRO with a proper parameter. The theoretical modeling is done with the Korringa-Kohn-Rostoker Green's function method. Therein, the extended multi-sublattice non-local coherent potential approximation is used to include SRO. As a model system, we use the binary solid solution Ag$_c$Pd$_{1-c}$ at three representative concentrations $c=0.25$, $0.5$ and $0.75$. The degree of SRO is varied from local ordering to local segregation through an intermediate completely uncorrelated state. We observe some pronounced features, which change over the whole energy range of the valence bands as a function of SRO in the alloy. These spectral variations should be traceable in modern photoemission experiments.

cond-mat.mtrl-sci↗

Swift thermal steering of domain walls in ferromagnetic MnBi stripes

We predict a fast domain wall (DW) motion induced by a thermal gradient across a nanoscopic ferromagnetic stripe of MnBi. The driving mechanism is an exchange torque fueled by magnon accumulation at the DWs. Depending on the thickness of the sample, both hot-to-cold and cold-to-hot DW motion directions are possible. The finding unveils an energy efficient way to manipulate DWs as an essential element in magnetic information processing such as racetrack memory.

cond-mat.mtrl-sci↗

Magnetic properties of defect-free and oxygen-deficient cubic SrCoO$_{3-δ}$

We investigated theoretically electronic and magnetic properties of the perovskite material SrCoO$_{3-δ}$ with $δ\leq 0.15$ using a projector-augmented plane-wave method and a Green's function method. This material is known from various experiments to be ferromagnetic with a Curie temperature of 260$\,$K to 305$\,$K and a magnetic moment of 1.5${\,μ_\text{B}}$ to 3.0${\,μ_\text{B}}$. Applying the magnetic force theorem as it is formulated within Green's function method, we calculated for SrCoO$_{3-δ}$ the magnetic exchange parameters and estimated the Curie temperature. Including correlation effects by an effective $U$ parameter within the GGA$+U$ approach and verifying this by hybrid functional calculations, we obtained the Curie temperatures in dependence of the oxygen deficiency close to the experimental values.

cond-mat.mtrl-sci↗

The effect of hydrostatic pressure and uniaxial strain on the electronic structure of Pb$_{\text{1-x}}$Sn$_{\text{x}}$Te

The electronic structure of Pb$_{1-x}$Sn$_{x}$Te is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in the framework of density functional theory. For all concentrations $x$, Pb$_{1-x}$Sn$_{x}$Te is a direct semiconductor with a narrow band gap. In contrast to pure lead telluride, tin telluride shows an inverted band characteristic close to the Fermi energy. It will be shown that this particular property can be tuned, first, by alloying PbTe and SnTe and, second, by applying hydrostatic pressure or uniaxial strain. Furthermore, the magnitude of strain needed to switch between the regular and inverted band gap can be tuned by the alloy composition. Thus, there is range of potential usage of Pb$_{1-x}$Sn$_{x}$Te for spintronic applications.

physics.comp-ph↗

Numerical solution of the relativistic single-site scattering problem for the Coulomb and the Mathieu potential

For a reliable fully-relativistic Korringa-Kohn-Rostoker Green function method, an accurate solution of the underlying single-site scattering problem is necessary. We present an extensive discussion on numerical solutions of the related differential equations by means of standard methods for a direct solution and by means of integral equations. Our implementation is tested and exemplarily demonstrated for a spherically symmetric treatment of a Coulomb potential and for a Mathieu potential to cover the full-potential implementation. For the Coulomb potential we include an analytic discussion of the asymptotic behaviour of irregular scattering solutions close to the origin ($r\ll1$).

cond-mat.mtrl-sci↗

Local measurement of the Eliashberg function of Pb islands: enhancement of electron-phonon coupling by quantum well states

Inelastic tunneling spectroscopy of Pb islands on Cu(111) obtained by scanning tunneling microscopy below 1K provides a direct access to the local Eliashberg function of the islands with high energy resolution. The Eliashberg function describes the electron-phonon interaction causing conventional superconductivity. The measured Eliashberg function strongly depends on the local thickness of the Pb nanostructures and shows a sharp maximum when quantum well states of the Pb islands come close to the Fermi energy. Ab initio calculations reveal that this is related to enhanced electron-phonon coupling at these thicknesses.

cond-mat.supr-con↗

Generalized inclusion of short range ordering effects in the coherent potential approximation

The coherent potential approximation has historically allowed the efficient study of disorder effects over a variety of solid state systems. Its original formulation is however limited to a single-site or uncorrelated model of local substitutions. This neglects the effects of correlation and short range ordering, often found in realistic materials. Recent theoretical work has shown how to systematically address such shortcomings, for simple materials with only one element per unit cell. We briefly review the basic ideas of these developments within the framework of multiple scattering theory, and suggest their generalization to materials with complex lattices and possibly different types of disorder. We illustrate this extension with an example of local environment effects in the exotic Hapkeite $Fe-Fe_{37.5%}Si_{62.5%}$ compound.

cond-mat.mtrl-sci↗

Different dimensionality trends in the Landau damping of magnons in iron, cobalt and nickel: time dependent density functional study

We study the Landau damping of ferromagnetic magnons in Fe, Co, and Ni as the dimensionality of the system is reduced from three to two. We resort to the \textit{ab initio} linear response time dependent density functional theory in the adiabatic local spin density approximation. The numerical scheme is based on the Korringa-Kohn-Rostoker Green's function method. The key points of the theoretical approach and the implementation are discussed. We investigate the transition metals in three different forms: bulk phases, free-standing thin films and thin films supported on a nonmagnetic substrate. We demonstrate that the dimensionality trends in Fe and Ni are opposite: in Fe the transition from bulk bcc crystal to Fe/Cu(100) film reduces the damping whereas in Ni/Cu(100) film the attenuation increases compared to bulk fcc Ni. In Co, the strength of the damping depends relatively weakly on the sample dimensionality. We explain the difference in the trends on the basis of the underlying electronic structure. The influence of the substrate on the spin-wave damping is analyzed by employing Landau maps representing wave-vector resolved spectral density of the Stoner excitations.

cond-mat.mtrl-sci↗