Related papers: Four superhard carbon allotropes: First-principle …
Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the…
By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present prediction also identifies five stable substoichiometric…
Borocarbide superconductors, which are thought to be conventional BCS-type superconductors, are not so conventional in several electronic Raman properties. Anisotropic gap-like features and finite scattering strength below the gap were…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
We design two new I2-II-IV-VI4 quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$, and systematically study the crystal and electronic structure by employing first-principles electronic structure calculations. Among the…
Searching for three-dimensional(3D) semiconducting carbon allotropes with proper bandgaps and excellent optoelectronic properties is always the chasing goal for the new emerging all-carbon optoelectronics. On the other side, 3D carbon…
Since the discovery of high-temperature superconductivity (SC) in quasi-two-dimensional copper oxides, a few layered compounds, which bear similarities to the cuprates, have also been found to host unconventional SC. Our recent observation…
Sc$_3$CoC$_4$ is the only superconductor in the group of the isotypic carbides Sc$_3M$C$_4$ ($M$ = Mn, Fe, Ru, Os, Co, Rh, Ir, Ni), rendering it into an ideal benchmark system to systematically study the prerequisites and mechanism of…
Performing the first-principles calculations, we investigate the anisotropy in the superconducting state of iron-based superconductors to gain an insight into their potential applications. The anisotropy ratio $\gamma_\lambda$ of the c-axis…
We cast the relation between the chemical composition of a solid-state material and its superconducting critical temperature (Tc) as a statistical learning problem with reduced complexity. Training of query-aware similarity-based ridge…
The transition metal carbide Sc3CoC4 consists of a quasi-one-dimensional (1D) structure with [CoC4]$_{\inft}$ polyanionic chains embedded in a scandium matrix. At ambient temperatures Sc3CoC4 displays metallic behavior. At lower…
Original carbon allotropes, orthorhombic C8, C10, C12 and C14 presenting mixed sp2 and sp3 carbon hybridizations exhibiting ethene like and propadiene like embedded units are proposed from crystal chemistry and calculations within the…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…
In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…
The structural, electronic, and optical properties of twelve multicomponent oxides with layered structure, RAMO$_4$, where R$^{3+}$=In or Sc; A$^{3+}$=Al or Ga; and M$^{2+}$=Ca, Cd, Mg, or Zn, are investigated using first-principles density…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
Superconductivity was recently observed in the iron-arsenic-based compounds with a superconducting transition temperature (Tc) as high as 56K [1-7], naturally raising comparisons with the high Tc copper oxides. The copper oxides have…