441 citations · 5.2k across the 83 of their papers we have counts for
83 papers
Spin-Flop Ordering from Frustrated Ferro- and Antiferromagnetic Interactions: A Combined Theoretical and Experimental Study of a Monolayer
C. Grazioli, Dario Alfè, S. R. Krishnakumar +8
The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed…
Intra-atomic Hund's exchange interaction determines spin states and energetics of Li-rich layered sulfides for battery applications
Jae-Hoon Sim, D. D. Sarma, Jean-Marie Tarascon +1
Motivated by experimental suggestions of anionic redox processes helping to design higher energy lithium ion-battery cathode materials, we investigate this effect using first-princ…
Structural and electronic properties of the random alloy ZnSeS
S. Sarkar, O. Eriksson, D. D. Sarma +1
In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy $\…
Influence of the Halide Ion on the A Site Dynamics in FAPbX3 (X = Br and Cl)
V. K. Sharma, R. Mukhopadhyay, A. Mohanty +3
The optoelectronic properties and ultimately photovoltaic performance of hybrid lead halide perovskites, is inherently related to the dynamics of the organic cations. Here we repor…
On the Origin of Metallicity and Stability of the Metastable Phase in Chemically Exfoliated MoS
Debasmita Pariari, Rahul Mahavir Varma, Maya N. Nair +5
Chemical exfoliation of MoS via Li-intercalation route has led to many desirable properties and spectacular applications due to the presence of a metastable state in addition t…
Nature and Origin of Unusual Properties in Chemically Exfoliated 2D MoS_2
Debasmita Pariari, D. D. Sarma
MoS_2 in its two-dimensional (2D) form is known to exhibit many fundamentally interesting and technologically important properties. One of the most popular routes to form extensive…