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Anupam

Publications and source records attributed to Anupam.

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Super-Extensive Charging Power in the Absence of Global Operations

Quantum batteries have emerged as a platform for investigating whether quantum effects can accelerate energy storage beyond classical limits. Although a variety of charging schemes have reported signatures of quantum advantage, the fundamental physical requirements for achieving superextensive charging power remain insufficiently understood. Here, we show that, in addition to Hamiltonian locality, a key structural property, g-extensiveness, quantifying the distribution of interaction energy across lattice sites places a fundamental bound on charging performance in spin-lattice models. We prove that superextensive power scaling is possible only when the interaction-energy distribution becomes increasingly nonuniform, with the maximal local weight growing with system size. This criterion explains why many previously studied protocols fail to exhibit superextensive power, even when the Hamiltonians involve large participation numbers. We further demonstrate that this condition is realized in an experimentally relevant interacting model, where, despite fixed interaction order, the charging power scales superextensively. Our results establish g-extensiveness as a necessary resource for quantum advantage in direct-charging protocols and provide a systematic framework for identifying and engineering physically feasible quantum batteries capable of outperforming classical counterparts in charging power.

quant-ph

Computational Studies of NaVTe Half Heusler Alloy for Green Energy Applications

To lessen the quick depletion of fossil fuels and the resulting environmental harm, it is necessary to investigate effective and eco-friendly materials that can convert lost energy into electricity. The structural, optical, electronic, thermo-electric, and thermodynamic properties of the novel half-Heusler (HH) material NaVTe were examined in the current work using density functional theory (DFT). The Birch-Murnaghan equations of states were used to confirm the structural stability of the NaVTe HH alloy under investigation. These equations show that the compound in question has structural stability because its ground-state energy levels are negative. For spin-down configurations, NaVTe possesses an energy band gap of 3.2 eV, according to band structure and total density of state analysis. NaVTe is a material that is desirable for optoelectronic applications due to its optical features, which include maximum conductivity and absorption of electromagnetic radiation. The figure of merit and other thermodynamic and thermoelectric parameters are calculated. According to these predicted outcomes, the NaVTe HH alloy would be the ideal option for thermo-electric and renewable energy applications.

cond-mat.mtrl-sci

First Principle Analysis of Novel Half Heusler Alloys VPdZ (Z= Ge, Sn) for thermodynamic, spintronics and optoelectronic applications

This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show stability in type-{\alpha} ferromagnetic phase and have half-metallic band topologies. The half-metallic feature is indicated by the spin-polarized behavior that is revealed by the detailed profiles of the electronic band structures. According to the electronic band profiles both alloys are half-metallic, with indirect energy gaps in the spin down channel of 1.10 eV and 1.02 eV for VPdGe and VPdSn half Heusler alloys respectively. The Quasi-Harmonic Debye model helps study thermodynamic parameters, and the magnetic moment values align with the Slater-Pauling rule. The alloys have potential applications in thermodynamic, spintronic, and optoelectronic fields.

cond-mat.mtrl-sci

First-principles investigation of multifaceted properties; lattice dynamic, structural stability, mechanical, electronic, magnetic and thermodynamic response of Alkali metals-based semi Heusler alloys

Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb and NaVSb Heusler alloys. We calculated ground state stability by optimizing the energy in alpha, beta and gamma phase configurations. The materials are dynamically stable in spin polarised phase type alpha. To explore the electronic structure, we successfully employed the generalized gradient approximation potential. The electronic band structures indicate a half-metallic nature featuring a wide indirect band gap of 1.40eV and 1.45eV. We computed the second-order elastic parameters at different pressure levels. The Pugh ratio less than 0.25 assessed that both alloys are brittle in nature and mechanically stable. The obtained magnetic moment is consistent with the Slater-Pauling rule. By executing the Quasi-Harmonic Debye model and Boltzmann theory we assessed the various thermodynamic parameters and transport coefficients of both alloys at different temperatures and pressures. All positive frequencies in lattice dynamic study confirmed their stability. Our findings highlight the potential of these alloys in modern semiconductor technology, and thermoelectric applications.

cond-mat.mtrl-sci

Spin-polarized DFT calculations for physical properties of novel KVSb half-Heusler compound for spintronic and thermodynamic applicability

In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package. The dynamic phase stability is computed in phase type I, II & III phase configurations by optimising their energy. It is observed that given compound is more stable in spin-polarised state of phase type I. To explore the electronic band structure, we apply the generalised gradient approximation. The electronic band profile of the Heusler alloy display a half-metallic nature. Moreover, the calculated second-order elastic parameters divulge the ductile nature. To understand the thermodynamical and thermoelectric stability of the alloy at various temperature and pressures ranges we have utilised the Quasi-Harmonic Debye model. The computed value of magnetic moment found in good agreement with Slater-Pauling rule. Our findings confirms that the predicted half Heusler alloy can be used in various spintronics and thermoelectric applications.

cond-mat.mtrl-sci

Effects of metals (X = Zn, Co) on structure, electronic bands and gravimetric capacity of KXH$_3$ hydrides

Using the WIEN2K code, the hydrogen storage capabilities of lithium-based KXH$_3$ (X = Zn, Co) hydrides perovskites are examined. To verify the stability of these hydrides, first-principles simulations are employed to examine their structural, electronic, and hydrogen storage capabilities. These compositions' structural investigation shows that the hydrides are stable and part of the cubic space group (221 Pm-3m). We have examined several aspects of these composition's features throughout, using the Perdew-Burke-Ernzerhof generalized gradient approximation. The study identifies stable phases and structural parameters of hydrides using B-E equations, assessing thermodynamic stability in terms of hydrogen storage capacities. The metallic nature of these hydrides is confirmed through band structure and density calculations using WIEN2K.

cond-mat.mtrl-sci

Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH$_3$ perovskites

Using the WIEN2K code, the hydrogen storage capabilities of lithium compositions like LiXH$_3$ (X = Pd, Ag, Cd) hydrides are examined. Structural, electrical, mechanical, thermoelectric, and hydrogen storage properties of these hydrides are analyzed using first-principles simulations to verify their stability. Structural analysis of these compositions reveals that the hydrides are stable and belong to the cubic space group number (221 Pm-3m). The thermodynamic stability of these hydrides are given in terms of gravimetric hydrogen storage capacities. The purpose of the study is to calculate heating of formation and breakdown temperature to determine stability of these hydrides. The metallic nature of all compositions are confirmed by band plots and density of states. The elastic properties such as elastic constant, Pugh's ratio, bulk modulus, Poisson's ratio and anisotropy factor are calculated to check the applicability of these compositions for applications involving hydrogen storage. The present paper represents the initial theoretical approach toward the future exploration of these materials for hydrogen storage applications.

cond-mat.mtrl-sci

First-principle screening of structural, electronic and hydrogen storage properties of Vanadium based hydride perovskites XVH$_3$ (X = Li, K)

V-based XVH$_3$ (X = Li,K) hydrides perovskites are investigated for their hydrogen storage capacity using the WIEN2K code. To verify the stability of these hydrides, first-principles investigations are employed to examine their structural, electronic and hydrogen storage properties. According to structural studies these compositions hydrides are stable and part of the cubic space group (221 Pm-3m). We have examined many aspects of these compositions throughout, using the PBE-GGA exchange correlation potential. We obtained the energy versus volume curve and found the stable phase and structural parameter of these hydrides using equation of state given by Birch-Murnaghan's. These hydrides thermodynamic stability is expressed in terms of their gravimetric hydrogen storage capacity.The goal of this study is to compute the standard enthalpy of formation and thermal desorption to ascertain the stability of these hydrides. Based on band structure and density of state plots it is found that these compositions are metallic in nature. The study presents a preliminary theoretical approach for hydrogen storage applications of thermoelectric compositions, revealing their strong thermoelectric responses and potential for green energy sources.

cond-mat.mtrl-sci

Magnetoelastic coupling induced magnetic anisotropy in Co$_2$(Fe/Mn)Si thin films

The influence of epitaxial strain on uniaxial magnetic anisotropy of Co$_{2}$FeSi (CFS) and Co$_{2}$MnSi (CMS) Heusler alloy thin films grown on (001) SrTiO$_3$ (STO) and MgO is reported. The in-plane biaxial strain is susceptible to tune by varying the thickness of the films on STO, while on MgO the films show in-plane easy axis for magnetization (\overrightarrow{M}) irrespective of their thickness. A variational analysis of magnetic free energy functional within the Stoner-Wohlfarth coherent rotation model with out-of-plane uniaxial anisotropy for the films on STO showed the presence of magnetoelastic anisotropy with magnetostriction constant $\approx$ (12.22$\pm$0.07)$\times 10^{-6}$ and (2.02$\pm$0.06)$\times 10^{-6}$, in addition to intrinsic magnetocrystalline anisotropy $\approx$ -1.72$\times 10^{6}$ erg/cm$^{3}$ and -3.94$\times 10^{6}$ erg/cm$^{3}$ for CFS and CMS, respectively. The single-domain phase diagram reveals a gradual transition from in-plane to out-of-plane orientation of magnetization with the decreasing film thickness. A maximum canting angle of 41.5$^{\circ}$ with respect to film plane is predicted for the magnetization of the thinnest (12 nm) CFS film on STO. The distinct behaviour of \overrightarrow{M} in the films with lower thickness on STO is attributed to strain-induced tetragonal distortion.

cond-mat.mtrl-sci

Valence Fluctuation in CeMo2Si2C

We report on the valence fluctuation of Ce in CeMo$_{2}$Si$_{2}$C as studied by means of magnetic susceptibility $\chi(T)$, specific heat $C(T)$, electrical resistivity $\rho(T)$ and x-ray absorption spectroscopy. Powder x-ray diffraction revealed that CeMo$_{2}$Si$_{2}$C crystallizes in CeCr$_{2}$Si$_{2}$C-type layered tetragonal crystal structure (space group \textit{P4/mmm}). The unit cell volume of CeMo$_{2}$Si$_{2}$C deviates from the expected lanthanide contraction, indicating non-trivalent state of Ce ions in this compound. The observed weak temperature dependence of the magnetic susceptibility and its low value indicate that Ce ions are in valence fluctuating state. The formal $L_{III}$ Ce valence in CeMo$_{2}$Si$_{2}$C $<$$\widetilde{\nu}$$>$ = 3.11 as determined from x-ray absorption spectroscopy measurement is well bellow the value $<$$\widetilde{\nu}$$> \simeq$ 3.4 in tetravalent Ce compound CeO$_{2}$. The temperature dependence of specific heat does not show any anomaly down to 1.8 K which rules out any magnetic ordering in the system. The Sommerfeld coefficient obtained from the specific heat data is $\gamma$ = 23.4 mJ/mol\,K$^{2}$. The electrical resistivity follows the $T{^2}$ behavior in the low temperature range below 35 K confirming a Fermi liquid behavior. Accordingly both the Kadowaki Wood ratio $A/\gamma^{2}$ and the Sommerfeld Wilson ratio $\chi(0)/\gamma$ are in the range expected for Fermi-liquid systems. In order to get some information on the electronic states, we calculated the band structure within the density functional theory, eventhough this approach is not able to treat 4f electrons accurately. The non-$f$ electron states crossing the Fermi level have mostly Mo 4d character. They provide the states with which the 4f sates are strongly hybridized, leading to the intermediate valent state.

cond-mat.mtrl-sci

75As NMR local probe study of magnetism in (Eu1-xKx)Fe2As2

75As NMR measurements were performed as a function of temperature and doping in (Eu1-xKx)Fe2As2 (x=0,0.38,0.5,0.7) samples. The large Eu2+ moments and their fluctuations are found to dominate the 75As NMR properties. The 75As nuclei close to the Eu2+ moments likely have a very short spin-spin relaxation time (T2) and are wiped out of our measurement window. The 75As nuclei relatively far from Eu2+ moments are probed in this study. Increasing the Eu content progressively decreases the signal intensity with no signal found for the full-Eu sample (x=0). The large 75As NMR linewidth arises from an inhomogeneous magnetic environment around them. The spin lattice relaxation rate (1/T1) for x=0.5 and 0.7 samples is nearly independent of temperature above 100K and results from a coupling to paramagnetic fluctuations of the Eu2+ moments. The behavior of 1/T1 at lower temperatures has contributions from the antiferromagnetic fluctuations of the Eu2+ moments as also the fluctuations intrinsic to the FeAs planes and from superconductivity.

cond-mat.supr-con

Two-dimensional electron-gas-like charge transport at magnetic Heusler alloy-SrTiO$_3$ interface

We report remarkably low residual resistivity, giant residual resistivity ratio, free-electron-like Hall resistivity and high mobility ($\approx$ 10$^4$ cm$^2$V$^{-1}$s$^{-1}$) charge transport in epitaxial films of Co$_2$MnSi and Co$_2$FeSi grown on (001) SrTiO$_3$. This unusual behavior is not observed in films deposited on other cubic oxide substrates of comparable lattice parameters. The scaling of the resistivity with thickness of the films allow extraction of interface conductance, which can be attributed to a layer of oxygen vacancies confined within 1.9 nm of the interface as revealed by atomically resolved electron microscopy and spectroscopy. The high mobility transport observed here at the interface of a fully spin polarized metal is potentially important for spintronics applications.

cond-mat.mtrl-sci

Effect of Ni-doping on magnetism and superconductivity in Eu0.5K0.5Fe2As2

The effect of Ni-doping on the magnetism and superconductivity in Eu0.5K0.5Fe2As2 has been studied through a systematic investigation of magnetic and superconducting properties of Eu0.5K0.5(Fe1-xNix)2As2 (x = 0, 0.03, 0.05, 0.08 and 0.12) compounds by means of dc and ac magnetic susceptibilities, electrical resistivity and specific heat measurements. Eu0.5K0.5Fe2As2 is known to exhibit superconductivity with superconducting transition temperature Tc as high as 33 K. The Ni-doping leads to a rapid decrease in Tc; Tc is reduced to 23 K with 3% Ni-doping, and 8% Ni-doping suppresses the superconductivity to below 1.8 K. In 3% Ni-doped sample Eu0.5K0.5(Fe0.97Ni0.03)2As2 superconductivity coexists with short range ordering of Eu2+ magnetic moments at Tm ~ 6 K. The suppression of superconductivity with Ni-doping is accompanied with the emergence of a long range antiferromagnetic ordering with TN = 8.5 K and 7 K for Eu0.5K0.5(Fe0.92Ni0.08)2As2 and Eu0.5K0.5(Fe0.88Ni0.12)2As2, respectively. The temperature and field dependent magnetic measurements for x = 0.08 and 0.12 samples reflect the possibility of a helical magnetic ordering of Eu2 moments. We suspect that the helimagnetism of Eu spins could be responsible for the destruction of superconductivity as has been observed in Co-doped EuFe2As2. The most striking feature seen in the resistivity data for x = 0.08 is the reappearance of the anomaly presumably due to spin density wave transition at around 60 K. This could be attributed to the compensation of holes (K-doping at Eu-site) by the electrons (Ni-doping at Fe site). The anomaly associated with spin density wave further shifts to 200 K for x = 0.12 for which the electron doping has almost compensated the holes in the system.

cond-mat.supr-con

Magnetic and transport properties of Pr2Pt3Si5

We have investigated the magnetic and transport properties of a polycrystalline Pr2Pt3Si5 sample through the dc and ac magnetic susceptibilities, electrical resistivity, and specific heat measurements. The Rietveld refinement of the powder X-ray diffraction data reveals that Pr2Pt3Si5 crystallizes in the U2Co3Si5-type orthorhombic structure (space group Ibam). Both the dc and ac magnetic susceptibility data measured at low fields exhibit sharp anomaly near 15 K. In contrast, the specific heat data exhibit only a broad anomaly implying no long range magnetic order down to 2 K. The broad Schottky-type anomaly in low temperature specific heat data is interpreted in terms of crystal electric field (CEF) effect, and a CEF-split singlet ground state is inferred. The absence of the long range order is attributed to the presence of nonmagnetic singlet ground state of the Pr3+ ion. The electrical resistivity data exhibit metallic behavior and are well described by the Bloch-Gr\"uniesen-Mott relation.

cond-mat.str-el

Doping dependent evolution of magnetism and superconductivity in Eu1-xKxFe2As2 (x = 0-1) and temperature dependence of lower critical field Hc1

We have synthesized the polycrystalline samples of Eu1-xKxFe2As2 (x = 0-1) and carried out systematic characterization using x-ray diffraction, ac & dc magnetic susceptibility, and electrical resistivity measurements. We have seen a clear signature of the coexistence of superconducting transition (Tc = 5.5 K) with SDW ordering in our under doped sample viz. x = 0.15. The spin density wave transition observed in EuFe2As2 get completely suppressed at x = 0.3 and superconductivity arises below 20 K. Superconducting transition temperature Tc increases with increase in K content and a maximum Tc = 33 K is reached for x = 0.5, beyond which it decreases again. The doping dependent T(x) phase diagram is extracted from the magnetic and electrical transport data. It is found that magnetic ordering of Eu-moments coexists with superconductivity up to x = 0.6. The isothermal magnetization data taken at 2 K for the doped samples suggest 2+ valence states of Eu ions. We also present the temperature dependence of the lower critical field Hc1 of superconducting polycrystalline samples. The value of Hc1(0) obtained for x = 0.3, 0.5, and 0.7 after taking the demagnetization factor into account is 248, 385, and 250 Oe, respectively. The London penetration depth {\lambda}(T) calculated from the lower critical field does not show exponential behaviour at low temperature, as would be expected for a fully gapped clean s-wave superconductor. In contrast, it shows a T2 power-law feature down to T = 0.4 Tc, as observed in Ba1-xKxFe2As2 and BaFe2-xCoxAs2.

cond-mat.supr-con

Interplay between superconductivity and magnetism in K-doped EuFe2As2

Superconductivity is found in 50% K-doped EuFe2As2 sample below 33 K. Our results of electrical resistivity, magnetic susceptibility and 57Fe and 151Eu Mossbauer spectroscopy provide clear evidence that the ordering of the Fe moments observed at 190 K in undoped EuFe2As2 is completely suppressed in our 50% K doped sample, thus there is no coexistence between the Fe magnetic order and the superconducting state. However, short range ordering of the Eu moments is coexisting with the superconducting state below 15 K. A bump in the susceptibility well below Tc as well as a slight broadening of the Fe Mossbauer line below 15 K evidence an interplay between the Eu magnetism and the superconducting state.

cond-mat.supr-con