The functional renormalization group (RG) in combination with Fermi surface patching is a well-established method for studying Fermi liquid instabilities of correlated electron systems. In this article, we further develop this method and combine it w
ith mean-field theory to approach multiband systems with spin-orbit coupling, and we apply this to a tight-binding Rashba model with an attractive, local interaction. The spin dependence of the interaction vertex is fully implemented in a RG flow without SU(2) symmetry, and its momentum dependence is approximated in a refined projection scheme. In particular, we discuss the necessity of including in the RG flow contributions from both bands of the model, even if they are not intersected by the Fermi level. As the leading instability of the Rashba model, we find a superconducting phase with a singlet-type interaction between electrons with opposite momenta. While the gap function has a singlet spin structure, the order parameter indicates an unconventional superconducting phase, with the ratio between singlet and triplet amplitudes being plus or minus one on the Fermi lines of the upper or lower band, respectively. We expect our combined functional RG and mean-field approach to be useful for an unbiased theoretical description of the low-temperature properties of spin-based materials.
The derivation of Lorentz-covariant generalizations of Ohms law has been a long-term issue in theoretical physics with deep implications for the study of relativistic effects in optical and atomic physics. In this article, we propose an alternative r
oute to this problem, which is motivated by the tremendous progress in first-principles materials physics in general and ab initio electronic structure theory in particular. We start from the most general, Lorentz-covariant first-order response law, which is written in terms of the fundamental response tensor $chi^mu_ u$ relating induced four-currents to external four-potentials. By showing the equivalence of this description to Ohms law, we prove the validity of Ohms law in every inertial frame. We further use the universal relation between $chi^mu_ u$ and the microscopic conductivity tensor $sigma_{kell}$ to derive a fully relativistic transformation law for the latter, which includes all effects of anisotropy and relativistic retardation. In the special case of a constant, scalar conductivity, this transformation law can be used to rederive a standard textbook generalization of Ohms law.
In this article, we put forward a new approach to electrodynamics of materials. Based on the identification of induced electromagnetic fields as the microscopic counterparts of polarization and magnetization, we systematically employ the mutual funct
ional dependencies of induced, external and total field quantities. This allows for a unified, relativistic description of the electromagnetic response without assuming the material to be composed of electric or magnetic dipoles. Using this approach, we derive universal (material-independent) relations between electromagnetic response functions such as the dielectric tensor, the magnetic susceptibility and the microscopic conductivity tensor. Our formulae can be reduced to well-known identities in special cases, but more generally include the effects of inhomogeneity, anisotropy, magnetoelectric coupling and relativistic retardation. If combined with the Kubo formalism, they would also lend themselves to the ab initio calculation of all linear electromagnetic response functions.
We study the magneto-optical (MO) response of polar semiconductor BiTeI with giant bulk Rashba spin splitting at various carrier densities. Despite being non-magnetic, the material is found to yield a huge MO activity in the infrared region under mod
erate magnetic fields (<3 T). By comparison with first-principles calculations, we show that such an enhanced MO response is mainly due to the intraband transitions between the Rashba-split bulk conduction bands in BiTeI, which give rise to distinct novel features and systematic doping dependence of the MO spectra. We further predict an even more pronounced enhancement in the low-energy MO response and dc Hall effect near the crossing (Dirac) point of the conduction bands.
Recently colossal positive volume thermal expansion has been found in the framework compounds Ag3Co(CN)6 and Ag3Fe(CN)6. Phonon spectra have been measured using the inelastic neutron scattering technique as a function of temperature and pressure. The
data has been analyzed using ab-initio calculations. We find that the bonding is very similar in both compounds. At ambient pressure modes in the intermediate frequency part of the vibrational spectra in the Co compound are shifted to slightly higher energies as compared to the Fe compound. The temperature dependence of the phonon spectra gives evidence for large explicit anharmonic contribution to the total anharmonicity for low-energy modes below 5 meV. We found that modes are mainly affected by the change in the size of unit cell, which in turn changes the bond lengths and vibrational frequencies. Thermal expansion has been calculated via the volume dependence of phonon spectra. Our analysis indicates that Ag phonon modes in the energy range from 2 to 5 meV are strongly anharmonic and major contributors to thermal expansion in both compounds. The application of pressure hardens the low-energy part of the phonon spectra involving Ag vibrations and confirms the highly anharmonic nature of these modes.
We report inelastic neutron scattering measurements of the phonon spectra in a pure powder sample of the multiferroic material BiFeO3. A high-temperature range was covered to unravel the changes in the phonon dynamics across the Neel (T_N ~ 650 K) an
d Curie (T_C ~ 1100 K) temperatures. Experimental results are accompanied by ab-initio lattice dynamical simulations of phonon density of states to enable microscopic interpretations of the observed data. The calculations reproduce well the observed vibrational features and provide the partial atomic vibrational components. Our results reveal clearly the signature of three different phase transitions both in the diffraction patterns and phonon spectra. The phonon modes are found to be most affected by the transition at the T_C. The spectroscopic evidence for the existence of a different structural modification just below the decomposition limit (T_D ~ 1240 K) is unambiguous indicating strong structural changes that may be related to oxygen vacancies and concomitant Fe3+ to Fe2+ reduction and spin transition.
Zn(CN)2 and Ni(CN)2 are known for exhibiting anomalous thermal expansion over a wide temperature range. The volume thermal expansion coefficient for the cubic, three dimensionally connected material, Zn(CN)2, is negative ({alpha}V = -51 x 10-6 K-1) w
hile for Ni(CN)2, a tetragonal material, the thermal expansion coefficient is negative in the two dimensionally connected sheets ({alpha}a=-7 x 10-6 K-1), but the overall thermal expansion coefficient is positive ({alpha}V=48 x 10-6 K-1). We have measured the temperature dependence of phonon spectra in these compounds and analyzed them using ab-initio calculations. The spectra of the two compounds show large differences that cannot be explained by simple mass renormalization of the modes involving Zn (65.38 amu) and Ni (58.69 amu) atoms. This reflects the fact that the structure and bonding are quite different in the two compounds. The calculated pressure dependence of the phonon modes and of the thermal expansion coefficient, {alpha}V, are used to understand the anomalous behavior in these compounds. Our ab-initio calculations indicate that it is the low-energy rotational modes in Zn(CN)2, which are shifted to higher energies in Ni(CN)2, that are responsible for the large negative thermal expansion. The measured temperature dependence of the phonon spectra has been used to estimate the total anharmonicity of both compounds. For Zn(CN)2, the temperature- dependent measurements (total anharmonicity), along with our previously reported pressure dependence of the phonon spectra (quasiharmonic), is used to separate the explicit temperature effect at constant volume (intrinsic anharmonicity).
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer improved res
olution over published data [Mittal et al., PRB 78 104514 (2008)], in particular at low frequencies. Effects of structural phase transition and full/partial structural relaxation, with and without magnetic ordering, on the calculated vibrational density of states are reported. Phonons are best reproduced using either the relaxed magnetic structures or the experimental cell. Several phonon branches are affected by the subtle structural changes associated with the transition from the tetragonal to the orthorhombic phase. Effects of phonon induced distortions on the electronic and spin structure have been investigated. It is found that for some vibrational modes, there is a significant change of the electronic distribution and spin populations around the Fermi level. A peak at 20 meV in the experimental data falls into the pseudo-gap region of the calculation. This was also the case reported in our recent work combined with an empirical parametric calculation [Mittal et al., PRB 78 104514 (2008)]. The combined evidence for the coupling of electronic and spin degrees of freedom with phonons is relevant to the current interest in superconductivity in BaFe2As2 and related systems.
In this letter we report {it in situ} small--angle neutron scattering results on the high--density (HDA) and low-density amorphous (LDA) ice structures and on intermediate structures as found during the temperature induced transformation of HDA into
LDA. We show that the small--angle signal is characterised by two $Q$ regimes featuring different properties ($Q$ is the modulus of the scattering vector defined as $Q = 4pisin{(Theta)}/lambda_{rm i}$ with $Theta$ being half the scattering angle and $lambda_{rm i}$ the incident neutron wavelength). The very low--$Q$ regime ($< 5times 10^{-2}$ AA $^{-1}$) is dominated by a Porod--limit scattering. Its intensity reduces in the course of the HDA to LDA transformation following a kinetics reminiscent of that observed in wide--angle diffraction experiments. The small--angle neutron scattering formfactor in the intermediate regime of $5 times 10^{-2} < Q < 0.5$ AA$^{-1}$ HDA and LDA features a rather flat plateau. However, the HDA signal shows an ascending intensity towards smaller $Q$ marking this amorphous structure as heterogeneous. When following the HDA to LDA transition the formfactor shows a pronounced transient excess in intensity marking all intermediate structures as strongly heterogeneous on a length scale of some nano--meters.
