Doped antiferromagnets host a vast array of physical properties and learning how to control them is one of the biggest challenges of condensed matter physics. La$_{1.7}$Sr$_{0.3}$NiO$_4$ (LSNO) is a classic example of such a material. At low temperatures holes introduced via substitution of La by Sr segregate into lines to form boundaries between magnetically ordered domains in the form of stripes. The stripes become dynamic at high temperatures, but LSNO remains insulating presumably because an interplay between magnetic correlations and electron-phonon coupling localizes charge carriers. Magnetic degrees of freedom have been extensively investigated in this system, but phonons are almost completely unexplored. We searched for electron-phonon anomalies in LSNO by inelastic neutron scattering. Giant renormalization of plane Ni-O bond-stretching modes that modulate the volume around Ni appears on entering the dynamic charge stripe phase. Other phonons are a lot less sensitive to stripe melting. Dramatic overdamping of the breathing modes indicates that dynamic stripe phase may host small polarons. We argue that this feature sets electron-phonon coupling in nickelates apart from that in cuprates where breathing phonons are not overdamped and point out remarkable similarities with the colossal magnetoresistance (CMR) manganites.
We demonstrate that the strong anomalies in the high frequency LO-phonon spectrum in cuprate superconductors can in principle be explained by the enhanced electronic polarizability associated with the self-organized one dimensionality of metallic stripes. Contrary to the current interpretation in terms of transversal stripe fluctuations, the anomaly should occur at momenta parallel to the stripes. The doping dependence of the anomaly is naturally explained, and we predict that the phonon line-width and the spread of the anomaly in the transverse momentum decrease with increasing temperature wh…
Stripe order in La{2-x}Sr{x}NiO4 beyond x = 1/3 was studied with neutron scattering technique. At low temperatures, all the samples exhibit hole stripe order. Incommensurability εof the stripe order is approximately linear in the hole concentration n_h = x + 2δup to x = 1/2, where δdenotes the off-stoichiometry of oxygen atoms. The charge and spin ordering temperatures exhibit maxima at n_h = 1/3, and both decrease beyond n_h > 1/3. For 1/3 < n_h < 1/2, the stripe ordering consists of the mixture of the ε= 1/3 stripe order and the n_h = 1/2 charge/spin order.
Ordering process of stripe order in La{2-x}Sr{x}NiO{4} with x being around 1/3 was investigated by neutron diffraction experiments. When the stripe order is formed at high temperature, incommensurability εof the stripe order has a tendency to show the value close to 1/3 for the samples with x at both sides of 1/3. With decreasing temperature, however, εbecomes close to the value determined by the linear relation of ε= n_h, where n_h is a hole concentration. This variation of the εstrongly affects the character of the stripe order through the change of the carrier densities in stripes and antif…
We characterize the local structure and correlations of charge stripes in La(1.725)Sr(0.275)NiO(4) using transmission-electron microscopy. We present direct evidence that the stripe modulation is indeed one-dimensional within each NiO(2) plane. Furthermore, we show that individual stripes tend to be either site-centered or bond-centered, with a bias towards the former. The spacing between stripes often fluctuates about the mean, contributing to a certain degree of frustration of the approximate body-centered stacking along the c-axis. These results confirm ideas inferred from previous neutron-…
The temperature dependence of the magnetic order of stripe-ordered La(1.725)Sr(0.275)NiO(4) is investigated by neutron diffraction. Upon cooling, the widths if the magnetic Bragg peaks are observed to broaden. The degree of broadening is found to be very different for l = odd-integer and l = even-integer magnetic peaks. We argue that the observed behaviour is a result of competition between magnetic and charge order.
La$_{1.67}$Sr$_{0.33}$NiO$_4$ develops charge and spin stripe orders at temperatures of roughly 200 K, with modulation wave vectors that are temperature independent. Various probes of spin and charge response have provided independent evidence for some sort of change below $\sim50$ K. In combination with a new set of neutron scattering measurements, we propose a unified interpretation of all of these observations in terms of a freezing of Ni-centered charges stripes, together with a glassy ordering of the spin stripes that shows up in neutron scattering as a slight rotation of the average spin…
We report Raman light-scattering and optical conductivity measurements on a single crystal of La(1.775)Sr(0.225)NiO(4) which exhibits incommensurate charge-stripe order. The extra phonon peaks induced by stripe order can be understood in terms of the energies of phonons that occur at the charge-order wave vector, Q_c. A strong Fano antiresonance for a Ni-O bond-stretching mode provides clear evidence for finite dynamical conductivity within the charge stripes.
The effects of adiabatic phonons on a spin-fermion model for high T_c cuprates are studied using numerical simulations. In the absence of electron-phonon interactions (EPI), stripes in the ground state are observed for certain dopings while homogeneous states are stabilized in other regions of parameter space. Different modes of adiabatic phonons are added to the Hamiltonian:breathing, shear and half-breathing modes. Diagonal and off-diagonal electron-phonon couplings are considered. It is observed that strong diagonal EPI generate stripes in previously homogeneous states, while in striped gro…
For La_(1 2/3)Sr_(1/3)NiO_4 -- a commensurately doped Mott-Hubbard system -- charge- and spin-ordering in a stripe phase has been investigated by phononic and magnetic Raman scattering. Formation of a superlattice and an opening of a pseudo-gap in the electron-hole excitation spectra as well as two types of double-spin excitations -- within the antiferromagnetic domain and across the domain wall -- are observed below the charge-ordering transition. The temperature dependence suggests that the spin ordering is driven by charge ordering and that fluctuating stripes persist above the ordering tra…
Using \emph{ab initio} band structure methods and DFT+dynamical mean-field theory approach we explore the possible formation of spin and charge stripes in the Ni-O plane of hole-doped infinite-layer nickelates, $R$NiO$_2$. Our results reveal a remarkable instability of the $C$-type $(110)$ spin state with undistorted lattice towards the formation of the spin-density, charge- and bond-disproportionation stripe phases accompanied by in-plane``breathing''-like distortions of the crystal structure. Our work gives a comprehensive picture of competing charge and spin stripe states, with possible fru…
We present magnetization and specific heat data of a La5/3Sr1/3NiO4 single crystal in high magnetic fields. From the charge and spin stripe ordering temperatures, as well as a magnetic low temperature transition, we have constructed the electronic phase diagram for fields up to 14 Tesla. While the charge stripe ordering temperature TCO is independent of the magnetic field, there is a significant shift of the spin stripe ordering temperature TSO of about 1.5 K/ Tesla, if the magnetic fields are applied parallel to the NiO2-planes. The specific heat measurements indicate a large anomalous entrop…
Magnetic order has been investigated in stripe-ordered La(2-x)Sr(x)NiO(4) (x = 0.275, 0.37, 0.4) by d.c. magnetization and by polarized- and unpolarized-neutron diffraction. In the magnetically ordered phase, all three compositions exhibit a magnetic transition consistent with a spin reorientation in the ab plane. For x = 0.37, the spin axes rotate from an angle of 37.7 +/- 0.3 degrees to the stripe direction at 71 K, to 52.3 +/- 0.2 degrees at 2 K. The x = 0.275 and 0.4 compounds were found to undergo a similar spin reorientation. A spin reorientation has now been observed to occur for five d…
We have successfully grown epitaxial La$_{1.67}$Sr$_{0.33}$NiO$_4$ films with a small crystalline mosaic using pulsed laser deposition. With synchrotron radiation, the x-ray diffraction peaks associated with charge stripes have been successfully observed for relatively thick films. Anomalies due to the charge-ordering transition have been examined using four-point probe resistivity measurements. X-ray scattering provides direct evidence for suppression of the stripe phase in thin samples; the phase disappears for film thicknesses $\leqslant$ 2600 ~Å. The suppression appears to be a result of s…
The magnetic excitation spectrums of charge stripe ordered La(2-x)Sr(x)NiO(4) x = 0.45 and x = 0.4 were studied by inelastic neutron scattering. We found the magnetic excitation spectrum of x = 0.45 from the ordered Ni^2+ S = 1 spins to match that of checkerboard charge ordered La(1.5)Sr(0.5)NiO(4). The distinctive asymmetry in the magnetic excitations above 40 meV was observed for both doping levels, but an additional ferromagnetic mode was observed in x = 0.45 and not in the x = 0.4. We discuss the origin of crossover in the excitation spectrum between x = 0.45 and x = 0.4 with respect to di…
^139La nuclear magnetic resonance studies reveal markedly different magnetic properties of the two sites created by the charged domain wall formation in La_(5/3)Sr_(1/3)NiO_4. NMR is slow compared to neutron scattering; we observe a 30 K suppression in magnetic ordering temperature indicating glassy behavior. Applied magnetic field reorients the in-plane ordered moments with respect to the lattice, but the relative orientation of the spins amongst themselves is stiff and broadly distributed.
We investigate the consequences of the stripe formation in the nickelate La5/3Sr1/3NiO4 for the details of its crystal structure and electronic states. Our data are based on numerical simulations within density functional theory (DFT) and the generalized gradient approximation (GGA). The on-site Coulomb interaction is included in terms of the LDA+U scheme. Structure optimization of preliminary experimental data indicates a strong interaction between the structural and electronic degrees of freedom. In particular, we find a segregation of the diagonal filled stripes induced by a delicate interp…
The temperature evolution of structural effects associated with charge (CO) and spin order (SO) in La$_{1.67}$Sr$_{0.33}$NiO$_{4}$ has been investigated using neutron powder diffraction. We report an anomalous shrinking of the $c/a$ lattice parameter ratio that correlates with $T_{\rm CO}$. The sign of this change can be explained by the change in interlayer Coulomb energy between the static stripe-ordered state and the fluctuating stripe-ordered state or the charge-disordered state. In addition, we identify a contribution to the mean-square displacements of Ni and in-plane O atoms whose width…
The low energy magnetic excitation spectrum of charge stripe ordered La(2-x)Sr(x)NiO4, x = 0.4 and x = 0.45 samples were studied by neutron scattering. Two excitation modes are observed in both materials, one from the ordered magnetic moments, and a second mode consistent with pseudo-one-dimensional antiferromagnetic excitations of the charge stripe electrons (q-1D). The dispersion of the q-1D excitation follows the same relation as in x = 1/3 composition, with even spectral weight in the two counter-propagating branches of the x = 0.4 sample, however in the $x = 0.45$ sample only one dispersi…
Electronic structure of stripe ordered La$_{2-x}$Sr$_{x}$NiO$_{4}$ is investigated. The system with x=1/3 is insulator, in LSDA+U calculations, and shows charge and spin stripe, consistent with the experimental results. Highly correlated system of x=1/2 is studied by using exact diagonalization of multi-orbital many body Hamiltonian derived from LDA calculations and including on-site and inter-site Coulomb interactions. The fluctuation of the residual spin on Ni$^{3+}$ (hole) site couples with the charge fluctuation between Ni$^{3+}$ and Ni$^{2+}$ states and this correlation lowers the total e…
We report a neutron scattering study of bond-stretching phonons in La(1.69)Sr(0.31)NiO(4), a doped antiferromagnet in which the added holes order in diagonal stripes at 45 deg to the Ni-O bonds. For the highest-energy longitudinal optical mode along the bonds, a softening of 20% is observed between the Brillouin zone center and zone boundary. At 45 deg to the bonds, a splitting of the same magnitude is found across much of the zone. Surprisingly, the charge-ordering wave vector plays no apparent role in the anomalous dispersions. The implications for related anomalies in the cuprates are discu…
We report a detailed neutron scattering study of the ordering of spins and holes in oxygen-doped La(2)NiO(4.133). The single-crystal sample exhibits the same oxygen-interstitial order but better defined charge-stripe order than that studied previously in crystals with d = 0.125. In particular, charge order is observed up to a temperature at least twice that of the magnetic transition, T_m = 110.5 K. On cooling through T_m, the wave vector ε, equal to half the charge-stripe density within an NiO(2) layer, jumps discontinuously from 1/3 to 0.2944. It continues to decrease with further cooling, s…
Determining the nature of electronic states in doped Mott insulators remains a challenging task. In the case of tetragonal La$_{2-x}$Sr$_{x}$NiO$_{4}$, the occurrence of diagonal charge and spin stripe order in the ground state is now well established. In contrast, the nature of the high-temperature "disordered" state from which the stripe order develops has long been a subject of controversy, with considerable speculation regarding a polaronic liquid. Following on the recent detection of dynamic charge stripes, we use neutron scattering measurements on an $x=0.25$ crystal to demonstrate that …
We introduce an effective model for $e_g$ electrons to describe quasi-two-dimensional layered La$_{2-x}$Sr$_{x}$NiO$_4$ nickelates and study it using correlated wave functions on $8 \times 8 $ and $6 \times 6 $ clusters. The effective Hamiltonian includes the kinetic energy, on-site Coulomb interactions for $e_g$ electrons (intraorbital $U$ and Hund's exchange $J_H$) and the coupling between $e_g$ electrons and Jahn-Teller distortions (static modes). The experimental ground state phases with inhomogeneous charge, spin and orbital order at the dopings $x=1/3$ and $x=1/2$ are reproduced very wel…
At low temperature the holes doped into the NiO(2) planes of La(2)NiO(4.133) by the excess oxygen collect in diagonal stripes that separate narrow antiferromagnetic domains. The magnetic order drops abruptly to zero at T_m = 110.5 K, but charge order remains with a period of 3a/2. We show that application of a magnetic field in the regime T > T_m induces staggered magnetic order of period 3a due to the net magnetic moment of the high-temperature bond-centered stripes, together with the odd number of Ni spins across an antiferromagnetic domain.
The optical conductivity of La(2-x)Sr(x)NiO(4) has been interpreted in various ways, but so far the proposed interpretations have neglected the fact that the holes doped into the NiO(2) planes order in diagonal stripes, as established by neutron and X-ray scattering. Here we present a study of optical conductivity in La(2)NiO(4+d) with d=2/15, a material in which the charge stripes order three-dimensionally. We show that the conductivity can be decomposed into two components, a mid-infrared peak that we attribute to transitions from the filled valence band into empty mid-gap states associated …
We have mapped out the spin dynamics in a stripe-ordered nickelate, La$_{2-x}$Sr$_{x}$NiO$_{4}$ with $x \simeq 0.31$, using inelastic neutron scattering. We observe spin-wave excitations up to 80 meV emerging from the incommensurate magnetic peaks with an almost isotropic spin-velocity: $\hbar c_s\sim 0.32$ eV Å, very similar to the velocity in the undoped, insulating parent compound, La$_{2}$NiO$_{4}$. We also discuss the similarities and differences of the inferred spin-excitation spectrum with those reported in superconducting high-$T_c$ cuprates.
We present a systematic density functional theory (DFT) plus Hubbard $U$ study of structural trends and the stability of different magnetically ordered states across the rare-earth nickelate series, $R$NiO$_3$, with $R$ from Lu to La. In particular, we investigate how the magnetic order, the change of the rare-earth ion, and the Hubbard interaction $U$ are affecting the bond-length disproportionation between the nickel sites. Our results show that structural parameters can be obtained that are in very good agreement with present experimental data, and that DFT+$U$ is in principle able to captu…
The low energy spin excitations of La(2-x)Sr(x)NiO(4), x = 0.275 and 1/3, have been investigated by unpolarized- and polarized-inelastic neutron scattering from single crystals. A pattern of magnetic diffuse scattering is observed in both compositions, and is consistent with quasi-one-dimensional AFM spin correlations along the charge stripes. Analysis of the energy lineshape for x = 1/3 indicates that the diffuse scattering is inelastic with a characteristic energy of 1.40 +/- 0.07 meV. There is no discernible difference between the diffuse scattering from x = 0.275 and x = 1/3, suggesting th…
The magnetic excitations of charge-stripe ordered La2NiO4.11 where investigated using polarized- and unpolarized-neutron scattering to determine the magnetic excitations of the charge stripe electrons. We observed a magnetic excitation mode consistent with the gapped quasi-one-dimensional antiferromagnetic correlations of the charge stripe electrons previously observed in La(2-x)Sr(x)NiO(4) x = 1/3 and x = 0.275.
While stripe phases with broken rotational symmetry of charge density appear in many complex correlated systems, the heterogeneity of spatial ordering and dynamics remains elusive. This missing info is at the heart of understanding the structure and function relation in quantum complex materials. We focus here on the spatial heterogeneity of the motion of charge density wave (CDW) at nanoscale in the archetypal case of La$_{2-x}$Sr$_x$NiO$_{4+y}$ perovskite at low temperature. We report compelling evidence that the unconventional increasing motion of CDW at T < 50K is related with the decreasi…
We report magnetization measurements on La(2-x)Sr(x)NiO(4+ delta) single crystals, with 0 < x < 0.5. Glassy behaviour associated with the formation of spin-charge stripes, and a separate spin-glass phase at low temperatures were observed. We have also found a `memory effect' in the magnetic field -- temperature history, which is found to be suppressed in the low temperature spin state of the x = 0.33 crystal.
The existence of a stripe-liquid phase in a layered nickelate, La(1.725)Sr(0.275)NiO(4), is demonstrated through neutron scattering measurements. We show that incommensurate magnetic fluctuations evolve continuously through the charge-ordering temperature, although an abrupt decrease in the effective damping energy is observed on cooling through the transition. The energy and momentum dependence of the magnetic scattering are parametrized with a damped-harmonic-oscillator model describing overdamped spin-waves in the antiferromagnetic domains defined instantaneously by charge stripes.
Commensurability effects for nickelates have been studied by the first neutron experiments on La5/3Sr1/3NiO4. Upon cooling, this system undergoes three successive phase transitions associated with quasi-two-dimensional (2D) commensurate charge and spin stripe ordering in the NiO$_2$ planes. The two lower temperature phases (denoted as phase II and III) are stripe lattice states with quasi-long-range in-plane charge correlation. When the lattice of 2D charge stripes melts, it goes through an intermediate glass state (phase I) before becoming a disordered liquid state. This glass state shows sho…
The dispersion of the Cu-O bond-stretching vibrations in overdoped La$_{1.7}$Sr$_{0.3}$CuO$_4$ (not superconducting) has been studied by high resolution inelastic neutron scattering. It was found that the doping-induced renormalization of the so-called breathing and the half-breathing modes is larger than in optimally doped La$_{1.85}$Sr$_{0.15}$CuO$_4$. On the other hand, the phonon linewidths are generally smaller in the overdoped sample. Features observed in optimally doped La$_{1.85}$Sr$_{0.15}$CuO$_4$ which suggest a tendency towards charge stripe formation are absent in overdoped La$_{1.…
The charge ordering in La1.5Sr0.5NiO4 has been studied with neutron diffraction technique. An interesting rearrangement of the charge ordering was observed as a function of temperature. With decreasing temperature, a checkerboard-type charge order is formed below T{CO-C} ~ 480 K. It is, however, taken over by the stripe-type charge order with an incommensurability twice as large as that of the spin order below T{CO-IC} ~ 180 K. Surprisingly, the stripe phase persists up to x = 0.7 for highly hole-doped samples of Nd{2-x}Sr{x}NiO{4} with 0.45 < x < 0.7.
We show that the lightly doped La_{2-x}Sr_{x}CuO_{4} can be described in terms of a stripe magnetic structure or soliton picture. The internal relationship between the recent neutron observation of the diagonal (x=0.05) to vertical (x >= 0.06) stripe transition, which was predicted, and the concomitant metal-insulator transition is clarified by this solitonic physics. The phase diagram with the unidentified transition lines between antiferromagnetic to stripe phases, the doping dependence of the modulation period, the origin of the mid-infrared optical absorption are investigated comparatively…
We study the effect of diagonal and off-diagonal electron-phonon coupling in the ground state properties of the t-J model. Adiabatic and quantum phonons are considered using Lanczos techniques. Charge tiles and stripe phases with mobile holes (localized holes) are observed at intermediate (large) values of the diagonal electron-phonon coupling. The stripes are stabilized by half-breathing modes, while the tiles arise due to the development of extended breathing modes. Off-diagonal terms destabilize the charge inhomogeneous structures with mobile holes by renormalizing the diagonal coupling but…
We investigate the order parameter dynamics of the stripe-ordered nickelate, La$_{1.75}$Sr$_{0.25}$NiO$_4$, using time-resolved resonant X-ray diffraction. In spite of distinct spin and charge energy scales, the two order parameters' amplitude dynamics are found to be linked together due to strong coupling. Additionally, the vector nature of the spin sector introduces a longer re-orientation time scale which is absent in the charge sector. These findings demonstrate that the correlation linking the symmetry-broken states does not unbind during the non-equilibrium process, and the time scales a…
The ability to probe symmetry breaking transitions on their natural time scales is one of the key challenges in nonequilibrium physics. Stripe ordering represents an intriguing type of broken symmetry, where complex interactions result in atomic-scale lines of charge and spin density. Although phonon anomalies and periodic distortions attest the importance of electron-phonon coupling in the formation of stripe phases, a direct time-domain view of vibrational symmetry breaking is lacking. We report experiments that track the transient multi-THz response of the model stripe compound La$_{1.75}$S…
We use density functional plus $U$ methods to study the effects of a tensile or compressive substrate strain on the charge-ordered insulating phase of LuNiO$_3$. The numerical results are analyzed in terms of a Landau energy function, with octahedral rotational distortions of the perovskite structure included as a perturbation. Approximately 4% tensile or compressive strain leads to a first-order transition from an insulating structure with large amplitude breathing mode distortions of the NiO$_6$ octahedra to a metallic state in which breathing mode distortions are absent but Jahn-Teller dist…
Microscopic evidence for spin-spinless stripe order with reduced Ni moments within $ab$ plane for bilayer nickelate La$_3$Ni$_2$O$_7$ probed by $^{139}$La-NQR
A strong electron-phonon interaction arises from the modulation of the superexchange interaction by lattice vibrations. It is responsible for the softening of the half-breathing modes around (pm pi/a,0) and (0, pm pi/a) in the two-dimensional Brillouin zone, with a being the lattice constant of CuO_2 planes, as is studied in Phys. Rev. B70, 184514 (2004). Provided that antiferromagnetic spin fluctuations are developed around Q=(pm 3 pi/4a, pm pi/a) and (pm pi/a, pm 3 pi/4a), the electron-phonon interaction can also cause the softening of Cu-O bond stretching modes around 2Q, or around (pm pi/2…
We perform first principles, multiconfiguration calculations on clusters including several CuO$_6$ octahedra and study the ground-state electron distribution and electron--lattice couplings when holes are added to the undoped $d^9 p^6$ configuration. We find that the so-called Zhang--Rice state on a single CuO$_4$ plaquette is nearly degenerate with a state whose leading configuration is of the form Cu $d^9$-- O $p^5$-- Cu $d^9$. A strong coupling between the electronic and nuclear motion gives rise to large inter-site charge transfer effects for half-breathing displacements of the oxygen ions…
Understanding the microscopic mechanism of coexisting long-range orders (such as lattice supersolidity) in strongly correlated systems is a subject of immense interest. We study the possible manifestations of long-range orders, including lattice-supersolid phases with differently broken symmetry, in a two-dimensional square lattice system of hard-core bosons (HCBs) coupled to archetypal cooperative/coherent normal-mode distortions such as those in perovskites. At strong HCB-phonon coupling, using a duality transformation to map the strong-coupling problem to a weak-coupling one, we obtain an e…
Orbital-Selective Coexistence of Interlayer Spin-Singlet Formation and SDW Order with Anomalous Spin Reconfiguration in Bilayer Nickelate La$_{3}$Ni$_{2}$O$_{7}$ Revealed by $^{17}$O-NMR
The University of Osaka（大阪大学）；The University of Tokyo（东京大学）；National Institute for Materials Science (NIMS)（国立材料研究所）
Neutron scattering experiments reveal that a diagonal spin modulation, which is a one-dimensional modulation rotated away by 45$^\circ$ from that in the superconducting phase, occurs universally across the insulating spin-glass phase in La$_{2-x}$Sr$_x$CuO$_4$ (0.02$\le x\le$0.055). This establishes an intimate relation between the magnetism and the transport properties in the high-temperature copper oxide superconductors. Furthermore, it is found that the charge density per unit length estimated using a charge stripe model is almost constant throughout the phase diagram, even when the modulat…
Motivated by the potential for cuprate-like superconductivity in monolayer rare-earth nickelate superlattices, we study the effects of crystal field splitting, lattice distortions and strain on the charge, magnetic, and orbital order in undoped two-dimensional (2D) nickelate monolayers $R$NiO$_3$. We use a two-band Hubbard model to describe the low-energy electron states, with correlations controlled by a effective Hubbard $U$ and Hund's $J$. The electrons are coupled to the octahedral breathing-mode lattice distortions. Treating the lattice semiclassically, we apply the Hartree-Fock approxima…
Recent STM experiments reveal niobium diselenide to support domains of striped (1Q) charge order side-by-side with its better-known triangular (3Q) phase, suggesting that small variations in local strain may induce a quantum phase transition between the two. We use a theoretical model of the charge order in NbSe$_2$, based on a strong momentum- and orbital-dependent electron-phonon coupling, to study the effect of uniaxial strain. We find that as little as $0.1\%$ anisotropic shift in phonon energies breaks the threefold symmetry in favor of a 1Q state, in agreement with the experimental resul…
We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO$_3$ (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO$_3$. DFT+$U$ optimizations yield two stable solutions: a uniform structure with equivalent NiO$_6$ octahedra, as well as a bond-disproportionated (BD) structure featuring a breathing distortion. For both structures, we construct the low-energy models describing the Ni $e_g$ states by means of Wannier projections supplemented by the Kanamori interaction, and solve them by DMFT. Using th…
