Related papers: Ab initio study on Quasi-Binary Acetonitriletriide…

The experimental observable properties of the triplet $p_z$-wave pairing state, proposed by Wu {\em et al.} [arXiv:1503.06707] in quasi-one dimensional A$_2$Cr$_3$As$_3$ materials, are theoretically investigated. This pairing state is…

Understanding the mechanisms that drive spontaneous rotational symmetry breaking in correlated electron systems is a central challenge in condensed matter physics. Although such symmetry breaking phases have been studied in low-dimensional…

Polycrystalline and single crystal samples of the insulating Shastry-Sutherland compound Er$_2$Be$_2$SiO$_7$ were synthesized via a solid-state reaction and the floating zone method respectively. The crystal structure, Er single ion…

Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…

Charge density wave (CDW) orders in YNiC2 are studied by means of combined experimental and computational techniques. On the experimental side, single crystals grown by the floating-zone method were examined by means of X-ray diffraction,…

Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

Neutron diffraction and magnetic susceptibility studies show that orthorhombic single-crystals of topological semimetals ${\rm Sr(Mn_{0.9}Cu_{0.1})Sb_2}$ and ${\rm Sr(Mn_{0.9}Zn_{0.1})Sb_2}$ undergo three dimensional C-type…

The ground-state properties and shape evolution of even-even hafnium isotopes ranging from $N=80$ to the neutron dripline are thoroughly examined using Covariant Density Functional Theory (CDFT) with density-dependent effective…

We describe a general implementation of the Fynewever-Yethiraj density functional theory (DFT) for the investigation of nematic and cholesteric self-assembly in arbitrary solutions of semi-flexible polymers. The basic assumptions of the…

In the doped topological insulator Sr$_x$Bi$_2$Se$_3$, a pronounced in-plane two-fold symmetry is observed in electronic properties below the superconducting transition temperature $T_c \sim$ 3 K, despite the three-fold symmetry of the…

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…

The spintronic properties of curved nanostructures derived from two-dimensional topological insulators (2DTI's) are explored theoretically with density functional theory-based (DFT) calculations and tight-binding models. We show that curved…

We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…

We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…

We report the finding of a novel pairing state in a newly discovered superconductor Na$_2$Cr$_3$As$_3$. This material has a noncentrosymmetric quasi-one-dimensional crystal structure and is superconducting at $T_{\mathrm{C}}\sim$ 8.0 K. We…

We present the results of microscopic investigations of antiferromagnetic CeNiGe$_3$, using neutron powder diffraction (NPD), inelastic neutron scattering (INS), and muon spin relaxation ($\mu$SR) measurements. CeNiGe$_3$ crystallizes in a…

We successfully grew single crystals of Si- and Ge-square-net compounds of NbSiSb and NbGeSb whose excellent crystalline quality are verified using single-crystal x-ray diffraction, rocking curves, scanning and transmission electron…

In a superconductor that lacks inversion symmetry, the spatial part of the Cooper pair wave function has a reduced symmetry, allowing for the mixing of spin-singlet and spin-triplet Cooper pairing channels and thus providing a pathway to a…

Single crystals of LaNiSb$_3$ were grown using the Sn flux method. Structural characterization confirms that LaNiSb$_3$ crystallizes in the orthorhombic $Pbcm$ space group with lattice parameters $a = 13.0970(2)\,\mathrm{\AA}$, $b =…