422 citations · 2.6k across the 38 of their papers we have counts for
18 papers · 1 filter
Unravelling Single Atom Electrocatalytic Activity of Transition Metal Doped Phosphorene
Akhil S. Nair, Rajeev Ahuja, Biswarup Pathak
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition met…
High temperature mediated rocksalt to wurtzite phase transformation in cadmium oxide nano-sheets and their theoretical evidence
Arkaprava Das, Chetan Prakash Saini, Deobrat Singh +2
In the paper, high temperature induced phase transformation in chemically grown CdO thin films has been demonstrated whereas their corresponding electronic origin is further invest…
Orbital hybridization induced band offset phenomena in NixCd1-xO thin films
Arkaprava Das, Deobrat Singh, Chetan Prakash Saini +2
We present the cationic impurity assisted band offset phenomena in NixCd1-xO (x= 0, 0.02, 0.05, 0.1, 0.2, 0.4, 0.8, 1) thin films and further discussed in the light of orbital hybr…
Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study
Naihua Miao, Baisheng Sa, Jian Zhou +2
By means of first-principles calculations, the structural stability, mechanical properties and electronic structure of the newly synthesized incompressible Re2C, Re2N, Re3N and an…
Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst
Baisheng Sa, Yan-Ling Li, Jingshan Qi +2
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we…
Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
Robert Johansson, Rajeev Ahuja, Olle Eriksson +2
We investigate the influence of uniaxial strain on site occupancy of hydrogen vanadium, using density functional theory. The site occupancy is found to be strongly influenced by th…
Stabilizing a novel hexagonal Ru2C through Lifshitz transition under pressure
Weiwei Sun, Sudip Chakraborty, Rajeev Ahuja
A new type of heavy transition metal carbide (TMC), Ru2C with a space group of p3 - m1(164) was synthesized experimentally at high pressurehigh temperature [J Phys. Condens. Matter…
Single-layer MoS2 as efficient photocatalyst
Yunguo Li, Yan-ling Li, Carlos Moyses Araujo +2
The potential application of the single-layer MoS2 as photocatalyst was revealed in this work based on first-principles calculations. It is found that the pristine single-layer MoS…
Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage
Yunguo Li, Abir De Sarkar, Biswarup Pathak +1
Strain effects on the stabilization of Al ad-atom on graphene oxide(GO)nanosheet as well as its implications for NH3 storage have been investigated using first-principles calculati…
Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material
Tanveer Hussain, Tuhina Adit Maark, Abir De Sarkar +1
Hydrogen storage capacity, stability, bonding mechanism and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of fir…
Strain induced lithium functionalized graphane as a high capacity hydrogen storage material
Tanveer Hussain, Abir De Sarkar, Rajeev Ahuja
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle dens…
Hybrid density functional study of electronic and optical properties of phase change memory material:
T. Kaewmaraya, M. Ramzan, 1 H. Löfås +1
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{…
Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory
Martin Magnuson, Ola Wilhelmsson, Maurizio Mattesini +6
The anisotropy of the electronic structure of ternary nanolaminate V2GeC is investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured polarization-dependent emi…
Theoretical study of C60 as catalyst for dehydrogenation in LiBH4
Ralph H. Scheicher, Sa Li, C. Moyses Araujo +3
Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorp…
Relativity and the lead-acid battery
Rajeev Ahuja, Andreas Blomqvist, Peter Larsson +2
The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at non-relativistic, scalar relativistic, and fully relativisti…
Cotunnite-structured titanium dioxide: the hardest known oxide
L. S. Dubrovinsky, N. A. Dubrovinskaia, V. Swamy +4
Despite great technological importance and many investigations, a material with measured hardness comparable to that of diamond or cubic boron nitride has yet to be identified. Com…
Physisorption of Nucleobases on Graphene
S. Gowtham, Ralph H. Scheicher, Rajeev Ahuja +2
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene,…
Reflectivity Anisotropy Spectra of Cu- and Ag- (110) surfaces from {\it ab initio} theory
Patrizia Monachesi, Maurizia Palummo, Rodolfo Del Sole +2
We are able to disentagle the effects of the intraband and interband parts of the bulk dielectric function on the bare dielectric anisotropy of the surface. We show how the positio…