160 citations · 619 across the 20 of their papers we have counts for
9 papers · 1 filter
Hydrostatic Pressure Induced Anomalous Enhancement in the Thermoelectric Performance of Monolayer MoS
Saumen Chaudhuri, Amrita Bhattacharya, A. K. Das +2
The hydrostatic pressure induced changes in the transport properties of monolayer (ML) MoS have been investigated using first-principles density functional theory based calcula…
A high throughput search of efficient thermoelectric half-Heusler compounds
Parul R. Raghuvanshi, Suman Mondal, Amrita Bhattacharya
Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusl…
Formation and magnetic properties of spark plasma sintered Mn ( = 0, 1) alloys
Sonam Perween, A. Rathi, R. P. Singh +9
We present the synthesis of D0 MnGa ( = 0, 1) Heusler alloys by Spark Plasma Sintering method. The single phase MnGa (T 780 K) is synt…
Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking
Amrita Bhattacharya, Christian Carbogno, Bodo Boehme +3
The formation of framework vacancies in Si- and Ge-based type-I clathrates is studied as function of filling the cages with K and Ba atoms using density-functional theory. Our anal…
Exploring N-rich phases in LixNy clusters for hydrogen storage at nano-scale
Amrita Bhattacharya, Saswata Bhattacharya
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles density functional theory to study the (meta-)stability o…
Exploring semiconductor substrates for Silicene epitaxy
Amrita Bhattacharya, Saswata Bhattacharya, G. P. Das
We have carried out first-principles based DFT calculation on electronic properties of silicene monolayer on various (111) semi-conducting surfaces. We find that the relative stabi…
Band gap engineering by functionalization of BN sheet
A. Bhattacharya, S. Bhattacharya, G. P. Das
From first principles calculations, we investigate the stability and physical properties of single layer h-BN sheet chemically functionalized by various groups viz. H, F, OH, CH3,…
Strain induced band gap deformation of H/F passivated graphene and h-BN sheet
A. Bhattacharya, S. Bhattacharya, G. P. Das
Strain induced band gap deformations of hydrogenated/fluorinated graphene and hexagonal BN sheet have been investigated using first principles density functional calculations. With…
The third conformer of graphane: A first principles DFT based study
A. Bhattacharya, S. Bhattacharya, C. Majumder +1
We propose, on the basis of our first principles density functional based calculations, a new isomer of graphane, in which the C-H bonds of a hexagon alternate in 3-up, 3-down fash…