Related papers: Crystal engineering using functionalized adamantan…
Dynamical properties of materials determined using force constant expansions in the HIPHIVE package and density functional theory as implemented in the Gpaw code. Thermal conductivity of alkaline earth tellurides was determined, and the…
We systematically study the pristine and doped chromium arsenide (CrAs) in six different crystal structures to investigate the structural, magnetic, and optical properties for real applications by first-principles calculations. First, we…
Lanthanide atoms have an unusual electron configuration, with a partially filled shell of $f$ orbitals. This leads to a set of characteristic properties that enable enhanced control over ultracold atoms and their interactions: large numbers…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
The emergence of the field of spintronics brought half-metallic ferromagnets to the center of scientific research. A lot of interest was focused on newly created transition-metal pnictides (such as CrAs) and chalcogenides (such as CrTe) in…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
The high mechanical strength and excellent flexibility of 2D materials such as graphene are some of their most important properties [1]. Good flexibility is key for exploiting 2D materials in many emerging technologies, such as wearable…
New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4). A state of the art implementation of the Density Functional Theory is used to analyze the experimental crystal structure, the…
Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru2Al5 phase remains…
The effective properties of piezoelectric laminates have been analyzed, based on the calculation of internal fields and making use of a simple matrix manipulation method. The results are expressed in a compact notation which is convenient…
Photonic components based on structured metallic elements show great potential for device applications where field enhancement and confinement of the radiation on a subwavelength scale is required. In this paper we report a detailed study…
It is anticipated that wide-bandgap semiconductors (WBGSs) would be useful materials for energy production and storage. A well-synthesized, yet, scarcely explored diamond-like quaternary semiconductor-Li$_2$ZnGeS$_4$ has been considered for…
The search for miniaturized components for nonlinear optical processes needs a way to overcome the efficiency loss due to the effective size reduction of the active medium. We investigate here a combination of a nanosized nonlinear…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
Nature hosts a wealth of materials showcasing intricate structures intertwining order, disorder, and hierarchy, delivering resilient multifunctionality surpassing perfect crystals or simplistic disordered materials. The engineering of such…
Triboelectric nanogenerators (TENGs) are major drivers in on-site power generation for smart devices, enable self-powered sensors, and introduce novel catalytic processes. Here, we present the advantages of adamantane plasma layers as…
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
While in principle, finite temperature density functional theory (ftDFT) should be a powerful tool for the study of crystallization, in practice this has not so far been the case. Progress has been hampered by technical problems which have…
The encapsulation of hydrogen-terminated nanosized diamond fragments (the so-called diamondoids) into armchair single walled carbon nanotubes with diameters in the range of 1.0 up to 2.2 nm has been investigated using classical molecular…