Paper & Patents

We introduce introduces an open-source program for calculating the properties of solid solutions, “Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble” (P5Grand). P5Grand uses two main strategies to improve calculation efficiency: random configuration sampling and separate calculations of the strain energy induced by local compositional fluctuations within the grand canonical ensemble. P5Grand can efficiently calculate thermodynamic properties and any properties of interest for arbitrary solid solution as a function of temperature and composition using two input files. The efficiency of P5Grand is demonstrated by the bandgap prediction of (In,Ga)As.

The development of efficient electrocatalysts for the water splitting process and understanding their fundamental catalytic mechanisms are highly essential to achieving high performance in energy conversion technologies. Herein, we have synthesised spinel nickel ferrite nanofibers (NiFe2O4-NFs) via an electrospinning (ES) method followed by a carbonization process. The resultant fiber was subjected to electrocatalytic water splitting reactions in alkaline medium. The catalytic efficiency of the NiFe2O4-NFs in OER was highly satisfactory. But it is not high enough to catalyse the HER process. Hence, palladium ions were decorated as nanosheets on NiFe2O4-NFs as a heterostructure to improve the catalytic efficiency for HER. Density functional theory (DFT) confirms that the addition of palladium to NiFe2O4-NFs helps to reduce the effect of catalyst poisoning and improve the efficiency of the catalyst. In an alkaline hybrid electrolyser, the required cell voltage was observed as 1.51 V at a fixed current density of 10 mA cm−2.

The Hall scattering factor is formulated using Rode's iterative approach to solving the Boltzmann transport equation in such a way that it may be easily computed within the scope of ab initio calculations. Using this method in conjunction with density functional theory based calculations, we demonstrate that the Hall scattering factor in electron-doped Ti2CO2 varies greatly with temperature and concentration, ranging from 0.2 to around 1.3 for weak magnetic fields. The electrical transport was modelled primarily using three scattering mechanisms: piezoelectric scattering, acoustic scattering, and polar optical phonons. Even though the mobility in this material is primarily limited by acoustic phonons, piezoelectric scattering also plays an important role which was not highlighted earlier.

Magnetic skyrmions are vortex-like spin textures, which can be manipulated by external stress or pressure via magnetoelastic effects. Herein, the observation of isostructural phase transition in a biskyrmion host hexagonal MnNiGa at pressure P ≈4 GPa using pressure-dependent synchrotron X-Ray powder diffraction (XRD) data analysis is presented. The XRD data reveals anisotropic compression behavior with pressure with different compression rates of the a-axis in the basal plane and the c-axis in the prismatic plane. However, the hexagonal symmetry remains unchanged for pressure up to 14 GPa. Fitting of unit cell volume with pressure using a second-order Birch–Murnaghan equation of state reveals that the data fall into two distinct curves for those above and below 4 GPa. Herein, the understanding of crystal structure with the application of hydrostatic pressure in the biskyrmion host MnNiGa is contributed to, wherein the skyrmion textures can be manipulated by pressure due to their magnetoelastic character.

We present a deep-learning framework, CrysXPP, to allow rapid and accurate prediction of electronic, magnetic, and elastic properties of a wide range of materials. CrysXPP lowers the need for large property tagged datasets by intelligently designing an autoencoder, CrysAE. The important structural and chemical properties captured by CrysAE from a large amount of available crystal graphs data helped in achieving low prediction errors. Moreover, we design a feature selector that helps to interpret the model’s prediction. Most notably, when given a small amount of experimental data, CrysXPP is consistently able to outperform conventional DFT. A detailed ablation study establishes the importance of different design steps. We release the large pre-trained model CrysAE. We believe by fine-tuning the model with a small amount of property-tagged data, researchers can achieve superior performance on various applications with a restricted data source.

The tremendous success of graphene has laid the foundation for exploring various properties of graphene-like 2-D materials, commonly referred to as Xenes. Silicene (single-layer silicon) is a front runner amongst them due to its compatibility with the current silicon fabrication technology. Recent works on silicene have unveiled its exceptional electronic and mechanical properties. The rapid miniaturization of silicon devices, along with the useful electro-mechanical properties of silicene, have paved the way for exploration of straintronics in silicene [1] in nano electro-mechanical systems (NEMS). In this work, we develop a model to investigate straintronics in nanoscale silicene using density functional theory and quantum transport theory. We demonstrate that the directional piezoresistance of silicene is very small and is sinusoidally dependent on transport angle like graphene [2]. Based on the obtained results, we propose application of silicene as a strain sensor and as an interconnect in flexible electronics. The model developed herein can be used for similar applications in other Xenes.

Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to oxygen evolution reaction and hydrogen evolution reaction. However, further enhancement of the photocatalytic activity in this material could be envisaged through the effective control of oxygen vacancy states. This could substantially tune the photoexcited charge carrier trapping under the influence of elemental functionalization in SrTiO3, corresponding to the defect formation energy. The charge trapping states in SrTiO3 decrease through the substitutional doping in Ti sites with p-block elements like Aluminum (Al) with respect to the relative oxygen vacancies. With the help of electronic structure calculations based on density functional theory (DFT) formalism, we have explored the synergistic effect of doping with both Al and Iridium (Ir) in SrTiO3 from the perspective of defect formation energy, band edge alignment, and the corresponding charge carrier recombination probability to probe the photoexcited charge carrier trapping that primarily governs the photocatalytic water splitting process. We have also systematically investigated the ratio-effect of Ir:Al functionalization on the position of acceptor levels lying between Fermi and conduction band in oxygen deficient SrTiO3, which governs the charge carrier recombination and therefore the corresponding photocatalytic efficiency.

Co2-based Heusler compounds are the promising materials for the spintronics application due to their high Curie temperature, large spin-polarization, large magnetization density, and exotic transport properties. In the present manuscript, we report the anomalous Hall effect (AHE) in a polycrystalline Co2FeAl Heusler compound using combined experimental and theoretical studies. The Rietveld analysis of high-resolution synchrotron x-ray diffraction data reveals a large degree (∼ 50 %) of antisite disorder between Fe and Al atoms. The analysis of anomalous transport data provides the experimental anomalous Hall conductivity (AHC) about 227 S/cm at 2,K with an intrinsic contribution of 155 S/cm, which has nearly constant variation with temperature. The detailed scaling analysis of anomalous Hall resistivity suggests that the AHE in Co2FeAl is governed by the Berry phase driven intrinsic mechanism. Our theoretical calculations reveal that the disorder present in Co2FeAl compound enhances the Berry curvature induced intrinsic AHC.

The lack of time-reversal symmetry and Weyl fermions give exotic transport properties to Co-based Heusler alloys. In the present study, we have investigated the role of chemical disorder on the variation of Weyl points in CoTi VSn magnetic Weyl semimetal candidate. We employ the first principle approach to track the evolution of the nodal lines responsible for the appearance of Weyl node in Co₂TiSn as a function of V substitution in place of Ti. By increasing the V concentration in place of Ti, the nodal line moves toward Fermi level and remains at Fermi level around the middle composition. Further increase of the V content, leads shifting of nodal line away from Fermi level. Density of state calculation shows half-metallic behavior for the entire range of composition. The magnetic moment on each Co atom as a function of V concentration increases linearly up to x=0.4, and after that, it starts decreasing. We also investigated the evolution of the Weyl nodes and Fermi arcs with chemical doping. The first-principles calculations reveal that via replacing almost half of the Ti with V, the intrinsic anomalous Hall conductivity increased twice as compared to the undoped composition. Our results indicate that the composition close to the 50% V doped Co₂TiSn, will be an ideal composition for the experimental investigation of Weyl physics.

Adsorption energy scaling relationships have progressed beyond their original form, which was primarily focused on optimizing catalytic sites and lowering computational costs in simulations. The recent rise in interest in adsorption energy scaling relations is to investigate surfaces other than transition metals (TMs) as well as interactions involving complex compounds. In this work, we report our extensive study on the scaling relation (SR) between oxygen (O), with elements of neighboring groups such as boron (B), aluminum (Al), carbon (C), silicon (Si), nitrogen (N), phosphorus (P), and fluorine (F) on magnetic bimetallic surfaces. We observed that only O versus N and F seems to have a positive slope; the other slopes are negative. We present new theoretical model in terms of multiple surface descriptors using density functional theory and compressed sensing, whereas the original scaling theory was based on a single adsorbate descriptor: adsorbate valency.