89 citations · 119 across the 6 of their papers we have counts for
6 papers
Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications
R. Arjun Varma, Shilpa Paul, Anup Itale +8
In density functional theory (DFT) based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy diffe…
Finite temperature electronic structure of Diamond and Silicon
Vaishali Shah, Bhavik Sanghavi, Rahul Ramchandani +2
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen fo…
Magnetic properties of 2D nickel nanostrips: structure dependent magnetic anomaly
Vikas Kashid, Vaishali Shah, H. G. Salunke +2
We have investigated different geometries of two dimensional (2D) infinite length Ni nanowires of increasing width using spin density functional theory calculations. Our simulation…
Dzyaloshinskii-Moriya interaction and chiral magnetism in 3-5 zig-zag chains: Tight-binding model and ab initio calculations
Vikas Kashid, Timo Schena, Bernd Zimmermann +4
We investigate the chiral magnetic order in free-standing planar 3-5 bi-atomic metallic chains (3: Fe, Co; 5: Ir, Pt, Au) using first-principles calculations based on d…
Electronic structure effects in stability and quantum conductance in 2D gold nanowires
Vikas Kashid, Vaishali Shah, H. G. Salunke
We have investigated the stability and conductivity of unsupported, two dimensional infinite gold nanowires using ab-initio density functional theory (DFT). Two dimensional ribbon…
Ab initio molecular dynamics via density based energy functionals
Vaishali Shah, Dinesh Nehete, D. G. Kanhere
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density…