Explanipedia

Density functional investigation on structural, elastic, thermal and mechanical properties of NiTi intermetallic compound Open

Gitanjali Pagare · 2017

Theoretical study of structural, elastic, mechanical and thermal properties of B2-type binary intermetallic NiTi is performed using full-potential linearized augmented plane wave (FP-LAPW) method. In this approach the generalized gradient …

Reply to Comment on: Ab initio calculations of B2 type RHg (R = Ce,Pr,Eu and Gd) intermetallic compounds Open

H. V. Saritha Devi, Gitanjali Pagare, Ekta Jain, Sankar P. Sanyal · 2016

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX<sub>3</sub> (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations Open

Jisha Annie Abraham, Gitanjali Pagare, Sankar P. Sanyal · 2015

The electronic properties of magnetic cubic AuCu 3 type GdX 3 (X = In, Sn, Tl, and Pb) have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion be…

First-principles theoretical prediction of structural and elastic properties of some AlX intermetallics Open

Gitanjali Pagare, Ekta Jain, Jisha Annie Abraham, S. P. Sanyal · 2015

The structural and elastic properties of aluminum based some intermetallics, AlX (X = Mg, Co, Rh, Pd and Ir) have been investigated using full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (D…

Theoretical prediction of structural and elastic behavior of AlRu under pressure: A FP-LAPW study Open

Ekta Jain, Gitanjali Pagare, H. V. Saritha Devi, S. P. Sanyal · 2015

Using full potential linearized augmented plane wave (FP-LAPW) method, the structural and elastic properties of AlRu intermetallic compound have been determined within the framework of density functional theory (DFT). The exchange correlat…

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