Prashant Singh

Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys

In this study, we present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization and transition temperature to be 3 μB, 866 K and 0.9 μB, 358 K for CFCG and CMCA respectively. The magnetization values agree fairly well with our theoretical results and also obey the Slater-Pauling rule, a prerequisite for half metallicity. A striking difference between the two systems is their structure; CFCG crystallizes in fully ordered Y-type structure while CMCA has L21 disordered structure. The antisite disorder adds a somewhat unique property to the second compound, which arises due to the probabilistic mutual exchange of Al positions with Cr/Mn and such an effect is possibly expected due to comparable electronegativities of Al and Cr/Mn. Ab initio simulation predicted a unique transition from half metallic ferromagnet to metallic antiferromagnet beyond a critical excess concentration of Al in the alloy.

Better band gaps with asymptotically corrected local exchange potentials

In this study, we formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following T. Stein et al. [Phys. Rev. Lett. 105, 266802 (2010)]. For electronic-structure problems, the vLB correction replicates the behavior of exact-exchange potentials, with improved scaling and well-behaved asymptotics, but with the computational cost of semilocal functionals. The vLB + IP correction produces a large improvement in the eigenvalues over those from the LDA due to correct asymptotic behavior and atomic shell structures, as shown in rare-gas, alkaline-earth, zinc-based oxides, alkali halides, sulfides, and nitrides. In half-Heusler alloys, this asymptotically corrected LDA reproduces the spin-polarized properties correctly, including magnetism and half-metallicity. We also consider finite-sized systems [e.g., ringed boron nitride (B12N12) and graphene (C24)] to emphasize the wide applicability of the method.

Band-gap tuning and optical response of two-dimensional SixC1−x : A first-principles real-space study of disordered two-dimensional materials

We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C: Solid State Phys. {\bf 6}, 1340 (1973)] formulated with the Tight-binding Linear Muffin-tin Orbitals (TB-LMTO) basis with van Leeuwen-Baerends corrected exchange (vLB) [Singh et al, Phys. Rev B {\bf 93}, 085204, (2016)]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of 2D honeycomb siliphene Si

Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

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Accurate determination of band gaps within density functional formalism

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Magnetic behaviour of AuFe and NiMo alloys

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Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin

beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic-structure and optical response over a wide energy range, and the results discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band gap engineering in opto-electronic applications.

Tuning Bandgap and Energy Stability of Organic-Inorganic Halide Perovskites through Surface Engineering

This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride ([Formula: see text] [Formula: see text]) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of [Formula: see text] [Formula: see text] polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to  ∼10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.