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In this article we present the application of a \textit{ab initio} methodology to design new hard materials with crystal behavior. In special, we applied this methodology in the search of new materials of the $TiN_x$ family. This search…
Niobium polyhydride was synthesized at high pressure and high temperature conditions by using diamond anvil cell combined with in situ high pressure laser heating techniques. High pressure electric transport experiments demonstrate that…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
Investigation on oxidation resistance of two-dimensional (2D) materials is critical for many of their applications, because 2D materials could have higher oxidation kinetics than their bulk counterparts due to predominant surface atoms and…
Diamond is known as the hardest substance due to its ultra-strong tetrahedral sp3 carbon bonding framework. The only weak link is its cubic cleavage planes between (111) buckled honeycomb layers. Compressing graphite single crystals and…
The discovery of superconductivity in the Ba-La-Cu-O system (the cuprate) at the 30 K range in 1986 marked a significant breakthrough, as it far exceeded the highest known critical temperature ($T_c$) at the time and surpassed the predicted…
Novel ultra-hard carbon allotrope is proposed with mechanical, dynamic, and thermal properties like diamond. Based on energy criteria from computations within density functional theory DFT, tetragonal C8 stoichiometry is identified as a…
Titanium dioxide (TiO2) is a wide-gap semiconductor with numerous applications in photocatalysis, photovoltaics, and neuromorphic computing. The unique functional properties of this material critically depend on its ability to transport…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
A hexagonal oxynitride (Li0.88_0.12)Nb3.0(O0.13N0.87)4 was synthesized through ammonia nitridation of LiNb3O8. The structural analysis revealed that this oxynitride consists of alternate stacking of octahedral and prismatic layers with…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
Microstructure and mechanical properties of bulk polycristalline rhombohedral boron subnitride B13N2 synthesized by crystallization from the B-BN melt at 7 GPa have been systematically studied by micro- and nanoindentation, atomic force…
Exploring the chemistry of materials at high pressures has lead to the discovery of previously unknown exotic compounds. Here, we systematically search for all thermodynamically stable Sr-C compounds under pressure (up to 100 GPa) using the…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
Based on its simple valence electron configuration, we may expect lithium to have straightforward physical properties that are easily explained. However, solid lithium, when cooled below 77 K, develops a complex structure that has been…
The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the…
A highly stable tungsten triboride with the Pearson symbol hP24 (hP24-WB3) is identified by using density functional theory calculations. This new structure can be derived from the well-known hP3 configuration by removing one third of…
We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic…