arXiv subjects

Haranath Ghosh

Publications and source records attributed to Haranath Ghosh.

At least 19 recordsLinked to original sources

arXiv2026

Crystal growth and characterization of a hole-doped iron-based superconductor Ba(Fe$_{0.875}$Ti$_{0.125}$)$_2$As$_2$

We report the crystal growth of a new hole-doped iron-based superconductor Ba(Fe$_{0.875}$Ti$_{0.125}$)$_2$As$_2$ by substituting Ti on the Fe site. The crystals are accidentally obtained in trying to grow Ni doped Ba$_2$Ti$_2$Fe$_2$As$_4$O. After annealing at 500 \textcelsius $ $ in vacuum for one week, superconductivity is observed with zero resistance at $T_{c0} \approx 17.5$ K, and about 20\% diamagnetic volume down to 2 K. While both the small anisotropy of superconductivity and the temperature dependence of normal state resistivity are akin to the electron doped 122-type compounds, the Hall coefficient is positive and similar to the case in hole-doped Ba$_{0.9}$K$_{0.1}$Fe$_2$As$_2$. The density functional theory calculations suggest dominated hole pockets contributed by Fe/Ti 3$d$ orbitals. Therefore, the Ba(Fe$_{1-x}$Ti$_{x}$)$_2$As$_2$ system provides a new platform to study the superconductivity with hole doping on the Fe site of iron-based superconductors.

cond-mat.supr-con↗

arXiv2025

Magnetic excitations and exchange parameters of a nickel chain compound PbMn$_2$Ni$_6$Te$_3$O$_{18}$: Neutron scattering and density functional theory studies

We have investigated the quasi-one dimensional Ni-chain compound PbMn$_2$Ni$_6$Te$_2$O$_{18}$ using theoretical DFT calculations, inelastic neutron scattering and optical spectroscopy in order to understand the nature of magnetic exchange interactions. Our inelastic neutron scattering study at 5 K on a powder sample reveals two bands of magnetic excitations, the first near 8 meV and the second near 18 meV originating from the antiferromagnetic zone center near $Q$ = 1~\AA. On the other hand at 100 K (which is above T$_N$ = 86 K) a broad diffuse scattering signal is observed indicating the presence of short range magnetic correlations. We have analyzed the magnetic excitations based on the Linear Spin Wave Theory (LSWT) and compared the experimentally estimated exchange parameters with the DFT calculations. Our analysis reveals that the value of the exchange parameter at the larger distance (d=3.654 $\AA$) $J_3$=4.21(8) meV between Ni-Ni (from inter-chain) is the strongest amongst the allowed six exchange parameters, which suggests that this system is not really a quasi-one-dimensional and confirmed by the absence of a Haldane gap. We have also presented the electronic structure calculations. The spin-polarized partial density of states (DOS) projected onto the Mn-d and Ni-d orbitals reveals that the Ni-d$_{x^2-y^2}$ contribution is dominant below the Fermi level in the spin-up and spin-down channel, while a minimal contribution from spin-up Mn states in the occupied region, suggesting a nearly high-spin state. The estimated N\'eel temperature, based on experimental exchange parameters is found to be in close agreement with the experimental value.

cond-mat.str-el↗

arXiv2025

Neutron Spin Resonance Near a Lifshitz Transition in Overdoped Ba$_{0.4}$K$_{0.6}$Fe$_2$As$_2$

Elucidating the relationship between spin excitations and fermiology is essential for clarifying the pairing mechanism in iron-based superconductors (FeSCs). Here, we report inelastic neutron scattering results on the hole overdoped Ba$_{0.4}$K$_{0.6}$Fe$_2$As$_2$ near a Lifshitz transition, where the electron pocket at $M$ point is nearly replace by four hole pockets. In the normal state, the spin excitations are observed at incommensurate wave vectors with chimney-like dispersions. By cooling down to the superconducting state, a neutron spin resonance mode emerges with a peak energy of $E_r=$ 14-15 meV weakly modulated along $L$-direction. The incommensurability notably increases at low energies, giving rise to downward dispersions of the resonance mode. This behavior contrasts sharply with the upward dispersions of resonance observed in optimally doped Ba$_{0.67}$K$_{0.33}$Fe$_2$As$_2$ contributed by the hole to electron scattering, but resembles with the cases in KFe$_2$As$_2$ and KCa$_2$Fe$_4$As$_4$F$_2$ where the fermiology are dominated by hole pockets. These results highlight the critical role of electronic structure modifications near the Fermi level, especially in governing interband scattering under imperfect nesting conditions, which fundamentally shape the spin dynamics of FeSCs.

cond-mat.supr-con↗

arXiv2023

Pressure induced antiferromagnetic-tetragonal to nonmagnetic-collapse-tetragonal insulator-metal transition in ThMnAsN

We report first principles numerical discovery of hydrostatic pressure driven tetragonal to collapsed tetragonal transition in 1111-type material ThMnAsN accompanied by simultaneous magneto-structural, insulator to metal transition together with complete collapse of Mn moment. We present detailed evolution of various structural parameters, magnetism and electronic structures of ThMnAsN with increasing hydrostatic pressure. All the structural parameters show anomalies at a critical pressure P$_c \sim$ 9 GPa; c-lattice parameter, out of plane As-As bond length, anion height (h$_{As}$) undergo drastic modification compared to the in-plane parameters which is manifested in an iso-structural phase transition from tetragonal to a collapsed tetragonal (cT) phase. These modifications in "local structural correlations" due to pressure destroys usually localized nature of Mn moments and gets completely quenched. Apart from that the elastic constant, the electronic structures also bear the finger prints of insulator-metal and magneto-structural transition at higher pressures accompanying a total collapse of magnetic moment at the vicinity of 9 GPa. The critical value of the pressure P$_c$ at which tetragonal to collapse tetragonal phase transition occurs, remains robust with respect to the on-site Hubbard correlation (U). The dynamical stability of the compound at higher pressures are affirmed through detailed computations of phonon dispersion curves endowed with positive phonon frequency through out the Brillouin zone. The effect of magnetic spin structure on the electronic band structures are obtained through band unfolding. The electronic structure of ThMnAsN at higher pressures "orbital selectively" influences bands, band gap and closely resembles with the electronic structure of Fe-based superconductors with the occurrences of orbital selective Lifshitz transition.

cond-mat.mtrl-sci↗

arXiv2022

Possible signature of broken symmetry state near the quantum critical point in P doped BaFe$_2$As$_2$: A Raman spectroscopy study

We study the iron-pnictide compound BaFe$_2$(As$_{1-x}$P$_x$)$_2$ for x $\sim$0.23, with a doping concentration near quantum criticality and enhanced nematic fluctuating state in the doping-temperature phase diagram. Transport measurements confirm the presence of a magneto-structural transition at 60K from the tetragonal to the orthorhombic phase, followed by a superconducting transition below 16K. The temperature and polarisation dependent Raman spectra reveal that there is a phonon mode at 211 cm$^{-1}$, followed by two broad modes (BM) between 400 and 700 cm$^{-1}$, having an energy difference of 15 meV, in the temperature range between 300K and 80K. In the non-superconducting state, the phonon mode exhibits expected polarization dependence as well as temperature evolution due to anharmonicity, strong anisotropic and thermally inert behaviour are observed for the BM. Electronic structure calculations for doped and undoped BaFe$_2$As$_2$ show that while Fe $d_{xz}$ and $d_{yz}$ orbitals do not split in the tetragonal phase, the splitting energy is 13.5 meV in the orthorhombic phase of the doped system, which is reasonably close to the experimentally observed value of the energy separation of the BM. We believe that reported BM possibly are the signature of electronic Raman scattering involving the crystal field levels of $d$-orbitals of Fe$^{2+}$ due to local breaking of the C$_4$ symmetry of the parent compound in the doped system.

cond-mat.str-el↗

arXiv2022

Preferred Spin Excitations in the Bilayer Iron-Based Superconductor CaK(Fe$_{0.96}$Ni$_{0.04}$)$_4$As$_4$ with Spin-Vortex Crystal Order

The spin-orbit coupling (SOC) is a key to understand the magnetically driven superconductivity in iron-based superconductors, where both local and itinerant electrons are present and the orbital angular momentum is not completely quenched. Here, we report a neutron scattering study on the bilayer compound CaK(Fe$_{0.96}$Ni$_{0.04}$)$_4$As$_4$ with superconductivity coexisting with a non-collinear spin-vortex crystal magnetic order that preserves the tetragonal symmetry of Fe-Fe plane. In the superconducting state, two spin resonance modes with odd and even $L$ symmetries due to the bilayer coupling are found similar to the undoped compound CaKFe$_4$As$_4$ but at lower energies. Polarization analysis reveals that the odd mode is $c-$axis polarized, and the low-energy spin anisotropy can persist to the paramagnetic phase at high temperature, which closely resembles other systems with in-plane collinear and $c-$axis biaxial magnetic orders. These results provide the missing piece of the puzzle on the SOC effect in iron-pnictide superconductors, and also establish a common picture of $c-$axis preferred magnetic excitations below $T_c$ regardless of the details of magnetic pattern or lattice symmetry.

cond-mat.supr-con↗

arXiv2021

Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A=Li/Na) Fe-based superconducting compounds: A first principles study

The effect of hydrostatic pressure on the electronic structures of iron pnictide superconducting compounds LiFeAs and NaFeAs through density functional theory based first principles studies are presented, using the predicted crystal structures at very high pressure by Zhang et al. [1]. The orbital selective pressure induced modifications in the partial density of states and electronic band structures reveal mixed multi-band multi-orbital nature of these compounds, with energetically degenerate dxz/dyz orbitals at ambient pressure. Due to larger hydrostatic pressures some of the electron/hole bands crosses the Fermi level, leading to significant topological modifications in Fermi surfaces known as Lifshitz transition. Interrelation between Lifshitz transition and superconductivity-an important subject matter of current research are described. Based on such interconnection the current study predicts the superconducting-Tc in 111 compounds can not be raised at such high pressures. Wannier functions based electronic structure investigation reveal a relatively larger hybridization between the Fe-3d and As-4p orbitals at higher pressures, as an effect of which the orbital degeneracy of dxz and dyz orbitals are lifted. Different hybridization contributions in the crystal-field splitting are separated using the Wannier functions based formalism, by incorporating different bands with a particular orbital character in the Wannier function construction. Pressure dependence of the intra/inter orbital hopping amplitudes between Fe-d orbitals has been discussed using low energy tight binding model.

cond-mat.supr-con↗

arXiv2020

Core Electron Spectroscopic Studies for 11-Fe-based Superconductors

Electron energy loss near edge spectra (ELNES) has been calculated for two different Fe based superconducting material FeSe and FeTe using density functional theory (DFT). Fe K-edge absorption spectra consist of several features, origins of which are thoroughly described in light of partial density of states of constituent atoms. Here we have included "core-hole effect" and found drastic change in absorption spectra. Our results including core hole effect matches very well with experimental X-ray Absorption Near Edge Structure (XANES) results available in literature.

cond-mat.supr-con↗

arXiv2020

Neutron spin resonance in a quasi-two-dimensional iron-based superconductor

Magnetically mediated Cooper pairing is generally regarded as a key to establish the unified mechanism of unconventional superconductivity. One crucial evidence is the neutron spin resonance arising in the superconducting state, which is commonly interpreted as a spin-exciton from collective particle-hole excitations confined below the superconducting pair-breaking gap ($2Δ$). Here, on the basis of inelastic neutron scattering measurements on a quasi-two-dimensional iron-based superconductor KCa$_2$Fe$_4$As$_4$F$_2$, we have discovered a two-dimensional spin resonant mode with downward dispersions, a behavior closely resembling the low branch of the hour-glass-type spin resonance in cuprates. The resonant intensity is predominant by two broad incommensurate peaks near $Q=$(0.5, 0.5) with a sharp energy peak at $E_R=16$ meV. The overall energy dispersion of the mode exceeds the measured maximum total gap $Δ_{\rm tot}=|Δ_k|+|Δ_{k+Q}|$. These experimental results deeply challenge the conventional understanding of the resonance modes as magnetic excitons regardless of underlining pairing symmetry schemes, and it also points out that when the iron-based superconductivity becomes very quasi-two-dimensional, the electronic behaviors are similar to those in cuprates.

cond-mat.supr-con↗

arXiv2018

Neutron spin resonance in the 112-type iron-based superconductor

We use inelastic neutron scattering to study the low-energy spin excitations of 112-type iron pnictide Ca$_{0.82}$La$_{0.18}$Fe$_{0.96}$Ni$_{0.04}$As$_{2}$ with bulk superconductivity below $T_c=22$ K. A two-dimensional spin resonance mode is found around $E=$ 11 meV, where the resonance energy is almost temperature independent and linearly scales with $T_c$ along with other iron-based superconductors. Polarized neutron analysis reveals the resonance is nearly isotropic in spin space without any $L$ modulations. Due to the unique monoclinic structure with additional zigzag arsenic chains, the As $4p$ orbitals contribute to a three-dimensional hole pocket around $Γ$ point and an extra electron pocket at $X$ point. Our results suggest that the energy and momentum distribution of spin resonance does not directly response to the $k_z$ dependence of fermiology, and the spin resonance intrinsically is a spin-1 mode from singlet-triplet excitations of the Cooper pairs in the case of weak spin-orbital coupling.

cond-mat.supr-con↗

arXiv2017

Depth resolved chemical speciation of a superlattice structure

We report results of simultaneous x-ray reflectivity and grazing incidence x-ray fluorescence measurements in combination with x-ray standing wave assisted depth resolved near edge x-ray absorption measurements to reveal new insights on chemical speciation of W in a W-B4C superlattice structure. Interestingly, our results show existence of various unusual electronic states for the W atoms especially those sitting at the surface and interface boundary of a thin film medium as compared to that of the bulk. These observations are found to be consistent with the results obtained using first principles calculations. Unlike the conventional x-ray absorption measurements the present approach has an advantage that it permits the determination of depth resolved chemical nature of an element in the thin layered materials at atomic length scale resolutions.

cond-mat.mtrl-sci↗

arXiv2017

Stoner factors of doped 122 Fe-based superconductors: First principles results

A comprehensive study on the evolution of Stoner factor with doping concentration for various doped 122 systems (like BaFe$_2$As$_2$, SrFe$_2$As$_2$) of Fe-based superconductors is presented. Our first principles electronic structure calculations reveal that for Co/Ru (electron or iso-electronic) doping at Fe sites or P doping at As sites result in a reduction of Stoner factor with increasing doping concentration. On the contrary, in case of Na/K (hole) doping at the Ba sites, Stoner factor is enhanced for higher doping concentrations. This may be considered as an indicator of elevation of "magnetic fluctuation" in these systems. We find that the Stoner factor uniquely follows the variation of the pnictide height z$_{As}$/Fe-As bond length with various kinds of doping. Our calculated Fermi surfaces explicate the diversities in the behaviour of Stoner factors for various doped 122 systems ; larger degree of Fermi surface nesting, larger the value of Stoner factor and vice versa.

cond-mat.mtrl-sci↗

arXiv2016

Electronic origin of structural transition in 122 Fe based superconductors

Direct quantitative correlations between the orbital order and orthorhombicity is achieved in a number of Fe-based superconductors of 122 family. The former (orbital order) is calculated from first principles simulations using experimentally determined doping and temperature dependent structural parameters while the latter (the orthorhombicity) is taken from already established experimental studies; when normalized, both the above quantities quantitatively corresponds to each other in terms of their doping as well as temperature variations. This proves that the structural transition in Fe-based materials is electronic in nature due to orbital ordering. An universal correlations among various structural parameters and electronic structure are also obtained. Most remarkable among them is the mapping of two Fe\--Fe distances in the low temperature orthorhombic phase, with the band energies E$_{d_{xz}}$, E$_{d_{yz}}$ of Fe at the high symmetry points of the Brillouin zone. The fractional co-ordinate $z_{As}$ of $As$ which essentially determines anion height is inversely (directly) proportional to Fe-As bond distances (with exceptions of K doped BaFe$_2$As$_2$) for hole (electron) doped materials as a function of doping. On the other hand, Fe-As bond-distance is found to be inversely (directly) proportional to the density of states at the Fermi level for hole (electron) doped systems. Implications of these results to current issues of Fe based superconductivity are discussed.

cond-mat.supr-con↗

arXiv2016

Superconductivity on the verge of electronic topological transition in Fe based superconductors

A comprehensive first principles study on the electronic topological transition in a number of 122 family of Fe based superconductors is presented. Doping as well as temperature driven Lifshitz transitions are found from first principles simulations in a variety of Fe based superconductors that are consistent with experimental findings. In all the studied compounds the Lifshitz transitions are consistently found to occur at a doping concentration where superconductivity is highest and magnetism disappears. Systematically, the Lifshitz transition occurs in the electron Fermi surfaces for hole doping, whereas in hole Fermi surfaces for electron doping as well as iso-electronic doping. Temperature driven Lifshitz transition is found to occur in the iso-electronic Ru-doped BaFe$_2$As$_2$ compounds. Fermi surface areas are found to carry sensitivity of topological modifications more acutely than the band structures and can be used as a better experimental probe to identify electronic topological transition.

cond-mat.supr-con↗

arXiv2016

Nematicity, magnetic fluctuation and ferro-spin-orbital ordering in BaFe$_2$As$_2$ family

Through detailed electronic structure simulations we show that the electronic orbital ordering (between d$_{yz}$ and d$_{xz}$ bands) takes place due to local breaking of in-plane symmetry that generates two non-equivalent $a$, $b$ directions in 122 family of Fe-based superconductors. Orbital ordering is strongly anisotropic and the temperature dependence of the corner zone orbital order maps to that of the orthorhombicity parameter. Orbital anisotropy results in two distinct spin density wave nesting wave vectors and causes inter-orbital charge and spin fluctuations. Temperature dependence of the orbital order is proportional to the nematic order and it sets in at a temperature where magnetic fluctuation starts building. Magnetic fluctuations in the orthorhombic phase is characterized through evolution of Stoner factor which reproduces experimentalfindings very accurately. Orbital ordering becomes strongly spin dependent in presence of magnetic interaction. Occupation probabilities of all the Fe-d-orbitals exhibit temperature dependence indicating their possible contribution in orbital fluctuation. This need to be contrasted with the usual definition of nematic order parameter (n$_{d_{xz}}$-n$_{d_{yz}}$). Relationship among orbital fluctuations, magnetic fluctuations and nematicity are established.

cond-mat.supr-con↗

arXiv2016

Role of Sn impurity on electronic topological transitions in 122 Fe-based superconductors

We show that only a few percentage of Sn doping at the Ba site on BaFe$_2$As$_2$, can cause electronic topological transition, namely, the Lifshitz transition. A hole like d$_{xy}$ band of Fe undergoes electron like transition due to 4\% Sn doping. Lifshitz transition is found in BaFe$_2$As$_2$ system around all the high symmetry points. Our detailed first principles simulation predicts absence of any Lifshitz transition in other 122 family compounds like SrFe$_2$As$_2$, CaFe$_2$As$_2$. This work bears practical significance due to the facts that a few percentage of Sn impurity is in-built in tin-flux grown single crystals method of synthesizing 122 materials and inter-relationship among the Lifshitz transition, magnetism and superconductivity.

cond-mat.supr-con↗

arXiv2016

Griffiths like Robust Ferromagnetism in Co3-xMnxTeO6; (x = 0.5, 1, 2)

We report near room temperature ferromagnetic as well as low temperature antiferromagnetic correlations in Mn doped Cobalt Tellurate (CMTO) solid solutions using thorough magnetization studies. For all the composition the solid solutions show not only short range robust FM order at 185 K but also show long range enhanced AFM order less than or equal to 45 K. Scaling of inverse magnetic susceptibility data provide clear indication of Griffiths like FM phase extended over large thermal region and its robustness against magnetic field. Variations in both the phases as a function of Mn concentration also support our observation of anomalous behavior in the average bond distances and charge states (JAP 116: 074904 (2014)). Further an attempt towards the structural insight into the observed complex magnetic behavior by using network like structural analysis has been drawn. These observations make this an interesting magnetic system from fundamental and application perspective.

cond-mat.mtrl-sci↗

arXiv2015

Electronic structures of doped BaFe$_2$As$_2$ materials: virtual crystal approximation versus super-cell approach

Employing virtual crystal approximation and super-cell methods for doping, we have performed a comparative study of the electronic structures of various doped BaFe$_2$As$_2$ materials by first principles simulations. Both of these methods give rise to a similar density of states and band structures in case of hole doping (K doping in Ba site) and iso-electronic P doping in As site. But in case of electron doped systems with higher doping concentration, electronic structures, calculated using virtual crystal approximation approach deviates from that of the super-cell method. On the other hand in case of iso-electronic Ru doping implemented by virtual crystal approximation, an extra shift of the chemical potential in electronic structure in comparison to super-cell method is observed and that shift can be used to predict the correct electronic structure within virtual crystal approximation as reflected in our calculated Fermi surfaces. But for higher Ru doping concentration, simple shifting of chemical potential does not work as the electronic structure calculated by virtual crystal approximation approach is entirely different from that of the calculated by super-cell formalism.

cond-mat.supr-con↗