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Energy generation and storage are at the center of modern civilization. Energetic materials constitute quite a large class of compounds with a high amount of stored chemical energy that can be released. We hereby use a combination of…
We have performed a detailed high-resolution electron spectroscopic investigation of NiS$_2$ and related Se-substituted compounds NiS$_{2-x}$Se$_x$, which are known to be gapped insulators in the bulk at all temperatures. A large spectral…
Hybrid polymer-plasmonic nanostructures might combine high enhancement of localized fields from metal nanoparticles with light confinement and long-range transport in subwavelength dielectric structures. Here we report on the complex…
Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based…
We consider a uniform dipolar Fermi gas in two-dimensions (2D) where the dipole moments of fermions are aligned by an orientable external field. We obtain the ground state of the gas in Hartree-Fock approximation and investigate RPA…
We use variable-pressure neutron and X-ray diffraction measurements to determine the uniaxial and bulk compressibilities of nickel(II) cyanide, Ni(CN)$_2$. Whereas other layered molecular framework materials are known to exhibit negative…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its…
Human transport to Mars and deep space explorations demand the development of new materials with extraordinary high performance-to-mass ratios. Promising candidates to fulfill these requirements are ultrahigh strength lightweight (UHSL)…
Density functional theory is applied to study the mechanism of the Stone-Wales defect formation in pure and nitrogen-doped dodecahedral C$_{20}$ fullerenes. The molecular structures of initial and defected cages as well as transition states…
Competition between collective states like charge density wave and superconductivity is played out in some of the transition metal dichalcogenides unencumbered by the spin degrees of freedom. Although 2H-NbSe$_2$ has received much less…
The PbFe0.5Nb0.5O3 (PFN), a well-known A(B'1/2B"1/2)O3 type multiferroic was successfully synthesized in single phase by a single step solid state reaction method. The single phase PFN was characterized through XRD, microstructure through…
The superconducting transition in the layered organic compound \alpha-(BEDT-TTF)_2KHg(SCN)_4 has been studied in the two hydrostatic pressure regimes where a charge-density wave is either present or completely suppressed. Within the…
We have studied the energetics, electronic structure, optical excitation, and electron relaxation of dinitromethane molecules (CH$_{2}$N$_{2}$O$_{4}$) adsorbed on semiconducting carbon nanotubes (CNTs) of chiral index (n,0) (n=7, 10, 13,…
Graphitic carbon nitride nanosheets are among 2D attractive materials due to presenting unusual physicochemical properties.Nevertheless, no adequate information exists about their mechanical and thermal properties. Therefore, we used…
We report $^{75}$As NMR measurements in CaFe$_2$As$_2$, made under applied pressures up to 0.83 GPa produced by a standard clamp pressure cell. Our data reveal phase segregation of paramagnetic (PM) and antiferromagnetic (AFM) phases over a…
Pressure-volume-temperature data, along with dielectric relaxation measurements, are reported for a series of polychlorinated biphenyls (PCB), differing in the number of chlorine atoms on their phenyl rings. Analysis of the results reveals…
We report a high-pressure study of simultaneous low-temperature electrical resistivity and Hall effect measurements on high quality single-crystalline KFe2As2 using designer diamond anvil cell techniques with applied pressures up to 33 GPa.…
A series of SmFeAsO1-xFx (Sm1111) bulk samples (x = 0.05 to 0.40) are synthesized by an in-situ cubic-anvil high-pressure technique at 4 GPa and systematically characterized through structural, microstructural, Raman, transport, and…