Related papers: Correlations and Semimetallic Behaviors in Pyrochl…
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…
The pyrochlore lattice, a three-dimensional network of corner-sharing tetrahedra, is a promising material playground for correlated topological phases arising from the interplay between spin-orbit coupling (SOC) and electron-electron…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
Chromium dioxide (CrO2) offers a rare example of metallic ferromagnetism among stoichiometric transition-metal oxides. What makes it even more remarkable is the half-metallic electronic structure. Today, CrO2 is widely used in…
We study the structural, electronic, and magnetic properties of Co$_2$ZAl compounds employing a pseudopotential electronic bandstructure method. The stability of the compounds is established through the formation and cohesive energy…
The thermoelectric properties of the three pyrite-type IIB-VIA2 dichalcogenides (ZnS2, CdS2 and CdSe2) are systematically investigated and compared with those of the prototype ZnSe2 in order to optimize their thermoelectric properties.…
We report the single-crystal X-ray analysis of the structure of the pyrochlore oxide superconductor KOs$_2$O$_6$. The structure was identified as the $\beta$-pyrochlore structure with space group $Fd\bar{3}m$ and lattice constant $a$ =…
Ti2O3 exhibits a unique metal-insulator transition (MIT) at approximately 450 K over a wide temperature range of ~ 150 K. This broad MIT accompanied by lattice deformation differs from the sharp MITs observed in most other transition-metal…
The electronic structure of CdSe/CdS core/shell seeded nanorods of experimentally relevant size is studied using a combination of molecular dynamics and semiempirical pseudopotential techniques, with the aim to address the transition from…
We investigate the detailed electronic structure of PrCoO$_3$ and its temperature evolution using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. We observe that in addition to the correlation effect,…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
Several rare earth magnetic pyrochlore materials are well modeled by a spin-1/2 quantum Hamiltonian with anisotropic exchange parameters Js. For the Er2Ti2O7 material, the Js were recently determined from high-field inelastic neutron…
The crystal structure of layered metal IrTe2 is determined using single-crystal x-ray diffraction. At T=220 K, it exhibits Ir and Te dimers forming a valence-bond crystal. Electronic structure calculations reveal an intriguing…
Rutile CrO$_2$ is an important half-metallic ferromagnetic material, which is also widely used in magnetic recording. In an attempt to find the conditions, which lead to the increase the Curie temperature ($T_{\rm C}$), we study…
Cadmium arsenide (Cd3As2) - a time-honored and widely explored material in solid-state physics - has recently attracted considerable attention. This was triggered by a theoretical prediction concerning the presence of 3D symmetry-protected…
We explore the magnetic properties of Nd$_2$Zr$_2$O$_7$ and Pr$_2$Zr$_2$O$_7$ single crystals subjected to pulsed magnetic fields up to 60 T using magnetization and magnetocaloric-effect (MCE) measurements, with initial temperatures ranging…
The electronic structure of the nanolaminated transition metal carbide Ti2AlC has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, C K and Al L emission spectra are compared with calculated spectra…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
ZrTe$_5$ is considered a potential candidate for either a Dirac semimetal or a topological insulator in close proximity to a topological phase transition. Recent optical conductivity results motivated a two-band model with a conical…