My name is Dr. Divya Srivastava. I am from Allahabad (also known as Prayag), is a city in Uttar-Pradesh, India.

__Position:__

Inspire Faculty

Department of Chemical and Material Science

Aalto University, Espoo, Finland

__ Area of Research:__

My area of research is Computational Condensed Matter Physics. I have been using Density Functional Theory (DFT) to understand the complex behavior of the materials.

My current research interest is to understand the properties of organic-inorganic hybrid materials. Hybrid material is the combination two or more different materials with superior and/ new properties compared with their primary components.

I worked on pristine and nitrogen-doped carbon nano-tube. The electronic properties of carbon nano-tube can be modified by the incorporation of hetero atoms such as N, B, P etc. N atom has a same atomic radius as a C, makes it one of ideal substitutional impurities. However, it has one more electron than C. N atoms can give additional electrons and provides electron carriers for the conduction band, which makes nitrogen-doped carbon nano tubes turn into either metallic or narrow energy-gap semiconductors. My research is focused on the oxygen dissociation on nitrogen-doped carbon nano-tube. To this end , substitutional and pyridinic-like N-doped single-walled carbon nanotubes have been studied.

The topic of my doctoral thesis research was to numerically study the pressure dependence vibrational density of states (VDOS) of crystalline and amorphous single-component solids. The analytical calculation of VDOS of three dimensional solid is not a trivial problem. We used the adiabatic or Born-Oppenheimer approximation and harmonic approximation. The adiabatic approximation has potential energy written in terms of nuclear co-ordinate. In harmonic approximation the potential energy is expand in powers of displacement from equilibrium up to the quadratic term. In order to compute VDOS , we first generated a stable configurations of a solid for a given model potential (e.g. Lennard-Jones, Gupta potential etc.) by using standard numerical technique. Each configuration of amorphous or crystalline solid corresponds to a local minimum (inherent structure) of the potential energy landscape. The vibrational spectrum was obtained from the diagonalization of the Hessian matrix of the inherent structures of a solid. VDOS was obtained as the histogram of the square root of the eigenvalues.

(1) Pressure dependence of the boson peak for repulsive homogeneous potentials (Phys. Rev. B **85**, 024206 (2012))

(2) First-principles study of layered antiferromagnetic CuCrX2 (X = S, Se and Te) (J. Phys.: Condens. Matter **25**105504 (2013))

(3)** **Dissociation of oxygen molecule on pristine and nitrogen-doped carbon nanotubes: Spin-polarized density functional study. (RSC Adv., 2014, **4**, 15225)

(4) Evidence of scaling in the high pressure phonon dispersion relations of some elemental solids. (J. Chem. Phys. 141, 044714 (2014))

(5) Thermoelectric properties of Cu and Cr disordered CuCrX2(X=S, Se): a first principles study, J. Phys.: Condens. Matter 26, 505501(2014).

(6) Efficacies of dopants in thermoelectric BiO-CuSe,Materials Chemistry and Physics 177, 73(2016).

(7) Dissociative adsorption of oxygen molecule on negatively charged nitrogen-doped single walled carbon nanotube: first-principles calculations, (RSC Adv., 2016, 6, 84155).

(8) Possible multigap type-I superconductivity in the layered boride RuB2(Phys. Rev. B **97**, 054506 (2018))

(9) Physical adsorption of polarizable molecules on SiO2 : a theoretical and experimental study, (under prepration).