Related papers: Half-Metallic L2$_1$ Structures with (001) Planar …

We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C…

The periodic Anderson lattice model for the crystalline electric field (CEF)split 4f quartet states is used to describe the Yb-based Kondo insulators/semiconductors. In the slave-boson mean-field approximation, we derive the hybridized…

This paper deals with a significant family of compounds predicted by simplistic electronic structure theory to be metals but are, in fact, insulators. This false metallic state has been traditionally attributed in the literature to reflect…

Chromium based inverse Heusler compounds of the type Cr2YZ (Y=Co, Fe; Z=Al, Ga, In, Si, Ge, Sn) have been proposed as fully compensated half-metallic ferrimagnets. Such materials are of large interest for spintronics because they combine…

Magnetic and electronic transport properties of Co$_2$MnZ (Z = Al, Ga, Ge, Si, Sn) Heusler alloys were experimentally investigated. Electrical resistivity, in the temperature range from 4.2 to 300 K, as well as field dependences of the Hall…

We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…

The electronic band structure of correlated Ca3Ru2O7 featuring an antiferromagnetic as well as a structural transition has been determined theoretically at high temperatures, which has led to the understanding of the remarkable properties…

Using the determinant quantum Monte Carlo method, we investigate the metal-insulator transition in the interacting disordered Hubbard model of a Lieb lattice, in which the system characterizes the flat band centered at the Fermi level. By…

The semi-metals having electrons near the Fermi level follow the relativistic equation of motion, and show Dirac or Weyl-type behavior. Their orbital resolved electronic bands analysis indicates the non-trivial topological states. Through…

Using first principles calculations, we determined the epitaxial-strain dependence of the ground state of the 1:1 SrCrO$_3$/SrTiO$_3$ superlattice. The superlattice layering leads to significant changes in the electronic states near the…

The pursuit for "ferroelectric metal" which combines seemingly incompatible spontaneous electric polarization and metallicity, has been assiduously ongoing but remains elusive. Unlike traditional ferroelectrics with a wide band gap,…

From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…

Layered materials that exhibit magnetic ordering in their pristine form are very rare. Several standard approaches, such as adsorption of atoms, introduction of point defects, and edge engineering, have been developed to induce magnetism in…

The half-quantized Hall phase represents a unique metallic or semi-metallic state of matter characterized by a fractional quantum Hall conductance, precisely half of an integer $\nu$ multiple of $e^{2}/h$. Here we demonstrate the existence…

Based on the ab initio calculations, we show that MoTe2, in its low-temperature orthorhombic structure characterized by an X-ray diffraction study at 100 K, realizes 4 type-II Weyl points between the N-th and N+1-th bands, where N is the…

Two-dimensional (2D) semiconductors integrated with two or more functions are the cornerstone for constructing multifunctional nanodevices, but remain largely limited. Here, by tuning the spin state of organic linkers and the…

The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…

Dirac semi-metal with magnetic atoms as constituents delivers an interesting platform to investigate the interplay of Fermi surface (FS) topology, electron correlation, and magnetism. One such family of semi-metal is YbMn$Pn_2$ ($Pn$ = Sb,…

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn$_2$YSn (Y = Mo, Nb, Zr) by first-principles density functional theory using the generalized gradient approximation. It is found that the…

We study the physics on the paramagnetic side of the phase diagram of the cobaltates, $Na_{x}CoO_{2}$, with an implementation of cellular dynamical mean field theory (CDMFT) with the non-crossing approximation (NCA) for the one-band Hubbard…