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We determine the frequency dependence of four independent CdWO$_4$ Cartesian dielectric function tensor elements by generalized spectroscopic ellipsometry within mid-infrared and far-infrared spectral regions. Single crystal surfaces cut…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
Noncontact Atomic Force Microscopy and synchrotron x-ray scattering measurements on dotriacontane (n-C32H66 or C32) films adsorbed on SiO2-coated Si(100) wafers reveal a narrow temperature range near the bulk C32 melting point Tb in which a…
Two-dimensional magnets are promising for nanoscale spintronic applications. Currently, most available candidates are based on $3d$ transition metal compounds, with hexagonal or honeycomb lattice geometry. Here, a GdCl$_3$ monolayer with…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
We consider electronic and optical properties of group III-Nitride monolayers using first-principle calculations. The group III-Nitride monolayers have flat hexagonal structures with almost zero planar buckling, $\Delta$. By tuning the…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…
Nanoparticles with hydrophobic capping ligands and amphiphilic phospholipids are both found to self-assemble into monolayer films when deposited on the air water interface. By separately measuring the anisotropic stress response of these…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
Brittle fracturing of materials is common in natural and industrial processes over a variety of length scales. Knowledge of individual particle dynamics is vital to obtain deeper insight into the atomistic processes governing crack…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Orientational and positional ordering properties of liquid crystal monolayers are examined by means of Fundamental-Measure Density Functional Theory. Particles forming the monolayer are modeled as hard parallelepipeds of square section of…
We describe a general implementation of the Fynewever-Yethiraj density functional theory (DFT) for the investigation of nematic and cholesteric self-assembly in arbitrary solutions of semi-flexible polymers. The basic assumptions of the…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…
In this paper, the Combined Finite-Discrete Element Method (FDEM) has been applied to analyze the deformation of anisotropic geomaterials. In the most general case geomaterials are both non-homogeneous and non-isotropic. With the aim of…
The linear absorption spectra in monolayers of transition metal dichalcogenides show pronounced signatures of the exceptionally strong exciton-phonon interaction in these materials. To account for both exciton and phonon physics in such…
The effect of structural constriction on molecular mobility is investigated by broadband dielectric spectroscopy (BDS) within three types of molecular arrangements: monomers, oligomers and self-assembled monolayers (SAMs). While disordered…