Related papers: Electronic Structure of ZnCNi3
Perovskite-type ternary nitrides with predicted exciting ferroelectricity and many other outstanding properties hold great promise to be an emerging class of advanced ferroelectrics for manufacturing diverse technologically important…
We report on a comparative study of the electronic structure, phonon spectra, and superconducting properties for recently discovered superconducting hydrides, H3S and H3P. While the electronic structures of these two materials are similar,…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
The cuprate superconductors and certain organic conductors exhibit transport which is qualitatively anisotropic, yet at the same time other properties of these materials strongly suggest the existence of a Fermi surface and low energy…
A recent experimental study announced the emergence of superconductivity in La$_3$Ni$_2$O$_7$ under pressure, with the highest observed superconducting transition temperature ($T_c$) reaching approximately 80 K beyond 14 GPa. While…
We present first principle calculations of the structural and electronic properties of the CuS covellite material. Symmetry-lowering structural transition is well reproduced. However, the microscopic origin of the transition is unclear. The…
First-principles, density-functional-based electronic structure calculations are employed to study the changes in the electronic properties of ZnC_{y}Ni_{3} and MgC_{y}Ni_{3} using the Korringa-Kohn-Rostoker coherent-potential approximation…
We performed factor-group analysis of all phonons in possible monoclinic C2/c and C2 structures of BiMnO3 and compared it with our experimental infrared and Raman spectra. We conclude that the crystal structure is centrosymmetric C2/c in…
In the new van der Waals Kondo-lattice Fe$_3$GeTe$_2$, itinerant ferromagnetism and heavy fermionic behaviour coexist. Both the key properties of such a system namely a spin-polarized Fermi surface and a low Fermi momentum are expected to…
CsSnI3 perovskite is a promising thin-film semiconductor with high intrinsic conductivity for various device applications (thermoelectric, photovoltaics, etc.). Stoichiometric CsSnI3 owns high-density of defects and structural imperfections…
Motivated by the recent finding of superconductivity in layered CoO_2 compounds, we investigate superconducting and magnetic instabilities of interacting electrons on the two-dimensional triangular lattice. Using a one-loop renormalization…
We report a low-temperature specific heat study of high-quality single crystals of the heavily hole doped superconductor Ca$_{0.32}$Na$_{0.68}$Fe$_2$As$_2$. This compound exhibits bulk superconductivity with a transition temperature $T_c…
The electrical resistivity of the quasi-1D organic superconductor (TMTSF)2PF6 was recently measured at low temperature from the critical pressure needed to suppress the spin-density-wave state up to a pressure where superconductivity has…
The non-centrosymmetric superconductors Li2Pd3B and Li2Pt3B show different superconducting properties despite having the same crystal symmetry. Motivated by experimental results, we investigate the spin susceptibility of non-centrosymmetric…
Recent experiments reveal a three-dimensional (3D) Fermi surface with a clear $k_z$ dispersion in infinite-layer nickelates, distinguishing them from their cuprate superconductor counterparts. However, the impact of this difference on the…
We present a detailed de Haas van Alphen effect study of the perovskite CaVO3, offering an unprecedented test of electronic structure calculations in a 3d transition metal oxide. Our experimental and calculated Fermi surfaces are in good…
The superconductor MgCNi3 has been chemically doped by partial substitution of Ru for Ni in the solid solution MgCNi3-xRux for 0<x<0.5. Magnetic and specific heat measurements show that the Sommerfeld parameter (gamma_exp) and TC decrease…
We theoretically study ambient pressure superconductivity in thin films of La$_3$Ni$_2$O$_7$. We construct model Hamiltonians adopting the crystal structure theoretically determined by fixing the in-plane lattice constant to those…
Topological transition metal dichalcogenides (TMDCs) have attracted much attention due to its potential applications in spintronics and quantum computations. In this work, we systematically investigate the structural and electronic…
We report the discovery of a family of ternary platinum phosphides APt3P (A = Ca, Sr and La), which crystallize in an antiperovskite-based structure closely related to that of the heavy fermion superconductor CePt3Si. All three phosphides…