arXiv subjects

Mohd Zeeshan

Publications and source records attributed to Mohd Zeeshan.

17 recordsLinked to original sources

arXiv2026

Atomistic study of finite temperature properties in ferroelectric BiAlO$_3$

The lead-free perovskite ferroelectrics captivate researchers with their unique functional properties leading to important technological applications. In the search for a new lead-free perovskite of technological importance, we develop a first-principles based atomistic model to accurately predict the properties of BiAlO$_3$ in experimentally relevant conditions. Consistent with the experimental observations, our simulations predict a rhombohedral ferroelectric ($R3c$) ground state for BiAlO$_3$ facilitated by a structural phase transition from paraelectric (cubic, $Pm\Bar{3}m$) phase. The room-temperature spontaneous polarization and Curie temperature are obtained to be 81 $μ$C/cm$^2$ (along [111] direction) and 1160 K, respectively. Our simulations reveal strong coupling between ferroelectric and antiferrodistortive modes for a broad spectrum of temperature and electric field. We find that hydrostatic pressure suppresses both spontaneous polarization and Curie temperature, while both uniaxial and biaxial stresses induce multiple phase transitions in BiAlO$_3$.

cond-mat.mtrl-sci↗

arXiv2026

Magnetic, transport and electronic properties of Ni$_2$FeAl Heusler alloy nanoparticles: Experimental and theoretical investigation

We present a comprehensive investigation of structural, magnetic and transport properties of Ni$_2$FeAl Heusler alloy nanoparticles (NPs) synthesized via template-less chemical route. The NPs exhibit high saturation magnetization of 3.02 $\mu_ {\rm B}$/f.u. at 5~K, large magnetic anisotropy of 0.238 MJ/m$^3$, and a Curie temperature of 874~K. Magnetocaloric analysis reveals a magnetic entropy change of 3.1 J.kg$^{-1}$K$^{-1}$ at 70 kOe. Low-temperature transport measurements show a weak resistivity upturn, following a $-T^{1/2}$ dependence, indicative of disorder-enhanced electron-electron interactions. First-principles calculations based on density functional theory yield a magneto-crystalline anisotropy energy of 0.987 MJ/m$^3$, consistent with experiment and demonstrate pronounced surface and finite-size effects through comparison of bulk and nanocluster geometries. The combination of high Curie temperature, sizable perpendicular magnetic anisotropy, and moderate spin polarization and magnetic entropy change make the Ni$_2$FeAl as promising candidate for various applications.

cond-mat.mtrl-sci↗

arXiv2025

Designing new Zintl phases SrBaX (X = Si, Ge, Sn) for thermoelectric applications using \textit{ab initio} techniques

Slack's phonon-glass and electron-crystal concept has been the guiding paradigm for designing new thermoelectric materials. Zintl phases, in principle, have been shown as great contenders of the concept and thereby good thermoelectric candidates. With this as motivation, we design new Zintl phases SrBaX (X = Si, Ge, Sn) using state-of-the-art computational methods. Herein, we use first-principles simulations to provide key theoretical insights to thermal and electrical transport properties. Some of the key findings of our work feature remarkably low lattice thermal conductivities ($<$~1~W~m$^{-1}$~K$^{-1}$), putting proposed materials among the well-known thermoelectric materials such as SnSe and other contemporary Zintl phases. We ascribe such low values to antibonding states induced weak bonding in the lattice and intrinsically weak phonon transport, resulting in low phonon velocities, short lifetimes, and considerable anharmonic scattering phase spaces. Besides, our results on electronic structure and transport properties reveal tremendous performance of SrBaGe ($ZT\sim$ 2.0 at 700~K), highlighting the relevance among state-of-the-art materials such as SnSe. Further, the similar performances for both $p$- and $n$-type dopings render these materials attractive from device fabrication perspective. We believe that our study would invite experimental investigations for realizing the true thermoelectric potential of SrBaX series.

cond-mat.mtrl-sci↗

arXiv2025

Reversible tuning of nanowire quantum dot to atomic transitions

Quantum dots embedded in semiconductor photonic nanowires (NW-QDs) can deterministically produce single-photons and entangled photon pairs at high repetition rates. These photons can be efficiently coupled from the photonic nanowire into free space or optical fibers thanks to the sharp tip of the nanowire, which provides impedance matching. However, precise control of the NW-QD emission frequency in a way that is reversible, does not degrade the properties of the emitted photons, and can be used independently for individual NW-QDs on the same chip has so far remained a challenge. Resolving this issue is crucial for applications when interfacing the photons with quantum systems that require MHz to sub-GHz precision, such as atomic ensembles acting as memories in a quantum network. Here, we demonstrate a reversible tuning method that can tune the emission frequency of a NW-QD by more than 300 GHz with sub-GHz precision. We achieve this through gas condensation that is then partially reversed with localized laser ablation. This process finely adjusts stress applied to the quantum dots, thereby tuning their emission frequency. We validate the precision and stability of this method by tuning the frequency of the emitted single-photons across an atomic resonance to probe its absorption and dispersion. We observed up to 80\% absorption of the single-photons from NW-QD in hot caesium vapour at the D1-line resonances and a 75-fold decrease in group velocity associated with the hyperfine transitions of the D1-line ground states. We observed no discernible effects in the second-order autocorrelation function, lifetime, or linewidth of the NW-QD emission for up to 300 GHz of tuning and we saw minimal effects on the fine structure splitting of the NW-QD when tuning up to 100 GHz.

quant-ph↗

arXiv2025

Promising High Temperature Thermoelectric Performance of Alkali Metal-based Zintl phases X$_2$AgY (X = Na, K; Y = Sb, Bi): Insights from First-Principles Studies

In the quest for novel thermoelectric materials to harvest waste environmental heat, we investigate alkali metal-based Zintl phases X$_2$AgY (X = Na, K, and Y = Sb, Bi) utilizing first-principles methods. We obtain significantly low lattice thermal conductivity values ranging 0.9-0.5 W m$^{-1}$ K$^{-1}$ at 300~K, challenging established thermoelectric materials such as SnSe, PbTe, Bi$_2$Te$_3$ as well as other Zintl phases. We trace such astonishingly low values to lattice anharmonicity, large phonon scattering phase space, low phonon velocities, and lifetimes. In K-based materials, the low phonon velocities are further linked to flattened phonon modes arising from the gap in the optical spectrum. Furthermore, the existence of bonding heterogeneity could hamper heat conduction in these materials. In addition, an avoided crossing in the phonon dispersions suggesting rattling behavior, observed in all materials except Na$_2$AgSb, suppresses the dispersion of acoustic modes, further reducing the phonon velocities. When combined with electrical transport calculations, the materials exhibit high figure of merit values at 700~K, i.e., $ZT\sim2.1$ for Na$_2$AgSb, $1.7$ for Na$_2$AgBi, $0.9$ for K$_2$AgSb, and $1.0$ for K$_2$AgBi. Our predicted $ZT$ values are competitive with state-of-the-art thermoelectric materials such as Mg$_3$Sb$_2$, ZrCoBi, PbTe, SnSe, and as well as with contemporary Zintl phases. Our findings underscore the potential of light alkali metal atoms combined with Ag-Bi/Sb type frameworks to achieve superior thermoelectric performance, paving the way for material design for specific operating conditions.

cond-mat.mtrl-sci↗

arXiv2024

Emergence of half-metallic ferromagnetism and valley polarization in transition metal substituted WSTe monolayer

Two-dimensional (2D) Janus materials hold a great importance in spintronic and valleytronic applications due to their unique lattice structures and emergent properties. They intrinsically exhibit both an in-plane inversion and out-of-plane mirror symmetry breakings, which offer a new degree of freedom to electrons in the material. One of the main limitations in the multifunctional applications of these materials is, however, that, they are usually non-magnetic in nature. Here, using first-principles calculations, we propose to induce magnetic degree of freedom in non-magnetic WSTe via doping with transition metal (TM) elements -- Fe, Mn and Co. Further, we comprehensively probe the electronic, spintronic and valleytronic properties in these systems. Our simulations predict intrinsic Rashba and Zeeman-type spin splitting in pristine WSTe. The obtained Rashba parameter is $\sim$ 422 meVÅ\; along the $Γ- K$ direction. Our study shows a strong dependence on uniaxial and biaxial strains where we observe an enhancement of $\sim$ 2.1\% with 3\% biaxial compressive strain. The electronic structure of TM-substituted WSTe reveals half-metallic nature for 6.25 and 18.75\% of Fe, 25\% of Mn, and 18.75 and 25\% of Co structures, which leads to 100\% spin polarization. The obtained values of valley polarization 65, 54.4 and 46.3 meV for 6.25\% of Fe, Mn and Co, respectively, are consistent with the literature data for other Janus materials. Further, our calculations show a strain dependent tunability of valley polarization, where we find an increasing (decreasing) trend with uniaxial and biaxial tensile (compressive) strains. We observed a maximum enhancement of $\sim$ 1.72\% for 6.25\% of Fe on application of 3\% biaxial tensile strain.

cond-mat.mtrl-sci↗

arXiv2024

First-principles study of the electronic structure, Z2 invariant and quantum oscillation in the kagome material CsV3Sb5

This work presents a detailed study of the electronic structure, phonon dispersion, Z2 invariant calculation, and Fermi surface of the newly discovered kagome superconductor CsV3Sb5, using density functional theory (DFT). The phonon dispersion in the pristine state reveals two negative modes at the M and L points of the Brillouin zone, indicating lattice instability. CsV3Sb5 transitions into a structurally stable 2x2x1 charge density wave (CDW) phase, confirmed by positive phonon modes. The electronic band structure shows several Dirac points near the Fermi level, with a narrow gap opening due to spin-orbit coupling (SOC), though the effect of SOC on other bands is minimal. In the pristine phase, this material exhibits a quasi-2D cylindrical Fermi surface, which undergoes reconstruction in the CDW phase. We calculated quantum oscillation frequencies using Onsager's relation, finding good agreement with experimental results in the CDW phase. To explore the topological properties of CsV3Sb5, we computed the Z2 invariant in both pristine and CDW phases, resulting in a value of (u0; u1u2u3) = (1; 000), suggesting the strong topological nature of this material. Our detailed analysis of phonon dispersion, electronic bands, Fermi surface mapping, and Z2 invariant provides insights into the topological properties, CDW order, and unconventional superconductivity in AV3Sb5 (A = K, Rb, and Cs).

cond-mat.str-el↗

arXiv2023

Oscillating photonic Bell state from a semiconductor quantum dot for quantum key distribution

An on-demand source of bright entangled photon pairs is desirable for quantum key distribution (QKD) and quantum repeaters. The leading candidate to generate entangled photon pairs is based on spontaneous parametric down-conversion (SPDC) in a non-linear crystal. However, there exists a fundamental trade-off between entanglement fidelity and efficiency in SPDC sources due to multiphoton emission at high brightness, which limits the pair extraction efficiency to 0.1% when operating at near-unity fidelity. Quantum dots in photonic nanostructures can in principle overcome this trade-off; however, the quantum dots that have achieved entanglement fidelities on par with SPDC sources (99%) have poor pair extraction efficiencies of 0.01%. Here, we demonstrate a 65-fold increase in the pair extraction efficiency compared to quantum dots with equivalent peak fidelity from an InAsP quantum dot in a photonic nanowire waveguide. We measure a raw peak concurrence and fidelity of 95.3% $\pm$ 0.5% and 97.5% $\pm$ 0.8%, respectively. Finally, we show that an oscillating two-photon Bell state generated by a semiconductor quantum dot can be utilized to establish a secure key for QKD, alleviating the need to remove the quantum dot energy splitting of the intermediate exciton states in the biexciton-exciton cascade.

quant-ph↗

arXiv2023

First-principles study of disordered half-Heusler alloys \textit{X}Fe$_{0.5}$Ni$_{0.5}$Sn (\textit{X} = Nb, Ta) as thermoelectric prospects

High lattice thermal conductivity in half-Heusler alloys has been the major bottleneck in thermoelectric applications. Disordered half-Heusler alloys could be a plausible alternative to this predicament. In this paper, utilizing first-principles simulations, we have demonstrated the low lattice thermal conductivity in two such phases, NbFe$_{0.5}$Ni$_{0.5}$Sn and TaFe$_{0.5}$Ni$_{0.5}$Sn, in comparison to well-known half-Heusler alloy TiCoSb. We trace the low thermal conductivity to their short phonon lifetime, originating from the interaction among acoustic and low-lying optical phonons. We recommend nanostructuring as an effective route in further diminishing the lattice thermal conductivity. We further predict that these alloys can be best used in the temperature range 400-600~K and carrier concentration of less than 10$^{21}$ carriers cm$^{-3}$. We found $\sim$35\% and $\sim$17\% enhancement in $ZT$ for NbFe$_{0.5}$Ni$_{0.5}$Sn and TaFe$_{0.5}$Ni$_{0.5}$Sn, respectively, as compared to TiCoSb. We are optimistic of the findings and believe these materials would attract experimental investigations.

cond-mat.mtrl-sci↗

arXiv2023

Ab initio study of NaSrSb and NaBaSb as potential thermoelectric prospects

Zintl phases are excellent thermoelectric prospects to put the waste heat to good use. In the quest of the same, using first-principles methods combined with Boltzmann transport theory, we explored two recent phases NaSrSb and NaBaSb. We found low lattice thermal conductivity of 1.9 and 1.3 W m$^{-1}$ K$^{-1}$ at 300~K for NaSrSb and NaBaSb, respectively, which are of the same order as other potential Zintl phases such as Sr$_3$AlSb$_3$ and BaCuSb. We account for such low values to short phonon lifetimes, small phonon group velocities, and lattice anharmonicity in the crystal structure. The calculated electrical transport parameters based on acoustic deformation potential, ionized impurity, and polar optical phonon scattering mechanisms reveal large Seebeck coefficients for both materials. Further, we obtain a high figure of merit of ZT$\sim$2.0 at 900~K for \textit{n}-type NaSrSb. On the other hand, the figure of merit of \textit{n}-type NaBaSb surpasses the unity. We are optimistic about our findings and believe our work would set a basis for future experimental investigations.

cond-mat.mtrl-sci↗

arXiv2019

Proposed Scheme to Generate Bright Entangled Photon Pairs by Application of a Quadrupole Field to a Single Quantum Dot

Entangled photon sources are crucial for quantum optics, quantum sensing and quantum communication. Semiconductor quantum dots generate on-demand entangled photon pairs via the biexciton-exciton cascade. However, the pair of photons are emitted isotropically in all directions, thus limiting the collection efficiency to a fraction of a percent. Moreover, strain and structural asymmetry in quantum dots lift the degeneracy of the intermediate exciton states in the cascade, thus degrading the measured entanglement fidelity. Here, we propose an approach for generating a pair of entangled photons from a semiconductor quantum dot by application of a quadrupole electrostatic potential. We show that the quadrupole electric field corrects for the spatial asymmetry of the excitonic wavefunction for any quantum dot dipole orientation and fully erases the fine-structure splitting without compromising the spatial overlap between electrons and holes. Our approach is compatible with nanophotonic structures such as microcavities and nanowires, thus paving the way towards a deterministic source of entangled photons with high fidelity and collection efficiency.

quant-ph↗

arXiv2019

\textit{Ab initio} study of Bi-based half Heusler alloys as potential thermoelectric prospects

We investigated six heavy element bismuth-based 18-VEC half-Heusler alloys CoTiBi, CoZrBi, CoHfBi, FeVBi, FeNbBi, and FeTaBi by first principles approach, in search of better thermoelectric prospects. The motivation is driven by expected lower thermal conductivity and the recent discovery of CoZrBi-based materials. Significantly, our calculated power factor values of all the systems show an increment of $\sim$40\% in comparison to the reported \textit{p}-type CoTiSb. We propose that doping at Bi-site, on account of electronic features, will be helpful in achieving the proposed power factor values. Interestingly, the thermal conductivity of CoTiBi and CoZrBi was found to be lower and that of CoHfBi was almost parallel, in comparison to the reported CoTiSb. We also provide conservative estimates of the figure of merit, exceeding the reported CoTiSb and comparable to FeNbSb. Overall, our results suggest potential new candidates of bismuth-based ternary compounds for high thermoelectric performance.

cond-mat.mtrl-sci↗

arXiv2019

First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys

We screened six cobalt-based 18-VEC systems CoVSi, CoNbSi, CoTaSi (Si-group) and CoVGe, CoNbGe, CoTaGe (Ge-group) by the first-principles approach, with the motivation of stabilizing these orthorhombic phases into the cubic symmetry -- favorable for thermoelectrics. Remarkably, it was found that the Ge-group is energetically more favorable in the cubic symmetry than the hitherto orthorhombic phase. We account the cubic ground state of the Si-group to the interplay of internal pressure and covalent interactions. The principle of covalent interactions will provide an insight and could be vital in speeding the search of missing cubic half-Heusler alloys. Meanwhile, the calculated transport properties of all the systems on \textit{p}-type doping, except CoVSi, are more promising than the well-known CoTiSb. We also provide conservative estimates of the figure of merit, exceeding the CoTiSb. Based on our findings, we suggest possible new phases of ternary compounds for thermoelectric applications.

cond-mat.mtrl-sci↗

arXiv2018

Polytypism at its best: improved thermoelectric performance in Li based Nowotony-Juza phases

In principle thermoelectricity is a viable route of converting waste heat into electricity, but the commercialization of the technology is limited by its present efficiency. In quest of improved materials, utilizing an \textit{ab initio} approach, we report polytypism induced improved thermoelectric performance in Li based Nowotny-Juza phases LiZn\textit{X} (\textit{X} = N, P, As, Sb, and Bi). In addition to LiZnSb, we find that cubic LiZnBi is energetically more favorable than the hitherto explored hexagonal phase whereas the hexagonal polytypes of cubic LiZnP, and LiZnAs are likely to be stabilized by pressure -- hydrostatic pressure can be aided by internal pressure to facilitate the phase transition. We find a pronounced impact of the polytypism on thermoelectric properties. We determine conservative estimates of the figure of merit and find that while power factor and figure of merit values are improved in hexagonal phases, the values in cubic phases are still excellent. The \textit{ZT} values of cubic and hexagonal LiZnSb at 700 K are 1.27 and 1.95, respectively. Other promising \textit{ZT} values at 700 K are 1.96 and 1.49 of hexagonal LiZnP and LiZnAs, respectively, for \textit{n}-type doping. Overall, our findings proffers that the Nowotny-Juza phases are a new potential class of thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2018

FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approach

Thermoelectricity in principle provides a pathway to put waste heat to good use. Motivated by this we investigate thermal and electrical transport properties of two new Fe-based Heusler alloys, FeTaSb and FeMnTiSb, by a first principles approach and semiclassical Boltzmann transport theory within the constant relaxation-time approximation. We find a high power factor of \textit{p}-doped FeTaSb, competitive with best performing Heusler alloy FeNbSb at 1100 K. The obtained power factor of \textit{n}-doped FeMnTiSb at room temperature is higher than that of both FeNbSb and FeTaSb. Remarkably, FeMnTiSb can be used for both \textit{n}-type and \textit{p}-type legs in a thermoelectric module. The Seebeck coefficients of the two proposed systems are in line with those of earlier reported Heusler alloys. We also provide conservative estimates of the figure of merit for the two systems. Overall, our findings suggest a high temperature thermoelectric potential of FeTaSb while the low cost FeMnTiSb is a viable room temperature thermoelectric candidate material.

cond-mat.mtrl-sci↗

arXiv2017

Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics

Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in cobalt-based half-Heusler systems a power factor higher than in CoTiSb can be achieved upon p-type doping of CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn. Here, using a first-principles approach and semi-classical Boltzmann transport theory, we investigate the electrical and thermal transport properties of these materials. The calculated thermal conductivity at room temperature of all the systems is lower than that of CoTiSb, with CoMoIn and CoWIn having an almost 3-fold lower thermal conductivity than CoTiSb. We also provide conservative estimates of the figure of merit for these systems which all turn out to be higher than in CoTiSb and to have a maximum value for CoWIn.

cond-mat.mtrl-sci↗

arXiv2017

Ab-initio design of new Heusler materials for thermoelectric applications

In search of new prospects for thermoelectric materials, using ab-initio calculations and semi-classical Boltzmann theory, we have systematically investigated the electronic structure and transport properties of 18-valence electron count cobalt based half-Heusler alloys with prime focus on CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn. The effect of doping on transport properties has been studied under the rigid band approximation. The maximum power factor, S$^2σ$, for all systems is obtained on hole doping and is comparable to the existing thermoelectric material CoTiSb. The stability of all the systems is verified by phonon calculations. Based on our calculations, we suggest that CoVSn, CoNbSn, CoTaSn, CoMoIn and CoWIn could be potential candidates for high temperature thermoelectric materials.

physics.comp-ph↗