Home

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.  

Publications:


(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 25105504 (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).




Subpages (1): Curriculum Vitae
Ċ
Divya Srivastava,
Feb 22, 2013, 12:14 AM
Ċ
Divya Srivastava,
May 10, 2011, 11:44 PM
Ċ
Divya Srivastava,
Dec 2, 2010, 8:57 AM
Ċ
Divya Srivastava,
Feb 7, 2012, 2:09 AM
Ċ
Divya Srivastava,
Mar 25, 2014, 1:43 AM
Comments