相关论文: Effects of Pressure on the Electronic and Structur…
We studied the electronic structures of LaOFeP under applied pressure using first-principles calculations. The electronic density of states at the Fermi level decreases continuously with increasing pressure. The electron branches of Fermi…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
We investigate the effect of external pressure on the Fe magnetic moment in undoped LaOFeAs within the framework of density functional theory and show that this system is close to a magnetic instability: The Fe moment is found to drop by…
A rapid and anisotropic modification of the Fermi-surface shape can be associated with abrupt changes in crystalline lattice geometry or in the magnetic state of a material. In this study we show that such an electronic topological…
The electronic and magnetic properties of the mother material LaOFeAs of new superconductors have been carefully studied using first-principles electronic structure calculations based on the generalized gradient approximation in the density…
We predict atomic, electronic, and magnetic structures of a hypothetical compound LaOFeSb by first-principles density-functional calculations. It is shown that LaOFeSb prefers a stripe-type antiferromagnetic phase (i.e., spin density wave…
LuFe$_4$Ge$_2$ crystallizes in the ZrFe$_4$Si$_2$-type structure, hosting chains of Fe-tetrahedra giving rise to geometric frustration and low-dimensionality. The compound orders antiferromagnetically at around 36 K accompanied by a…
We investigated pressure effects on the nontrivial heavy-fermion antiferromagnet CeMnSi by means of electrical resistivity and powder X-ray diffraction. With increasing pressure, the antiferromagnetic order of Mn (T_N ~ 240 K at ambient…
Magnetic and electronic structures in LaFeAsO in the single-stripe-type antiferromagnetic (AFM) phase are studied using first-principles density-functional calculations including the spin-orbit interaction. We show that the longitudinal…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin configurations. First…
The effect of high pressure (0 - 8 GPa) on the magnetic structure of polycrystalline samples of La0.5Ca0.5-xSrxMnO3 (0.1 -< x -< 0.4) manganites at 5 K is investigated using neutron diffraction technique. Application of pressure is found to…
A heavy-fermion paramagnet UTe$_2$ has been a strong candidate for a spin-triplet superconductor. Experiments on UTe$_2$ under pressure have been vigorously conducted, and rich phase diagrams have been suggested. Multiple superconducting…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
The effects of pressure on antiferromagnetic (AFM) and superconducting phase transitions of 112-type Ca$_{1-x}$La$_{x}$FeAs$_{2}$ were studied, and the in-plane electrical resistivity $\rho_{ab}$ was measured with an indenter-type pressure…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
We report a study of the Ca$_{0.73}$La$_{0.27}$FeAs$_2$ single crystals. We unravel a monoclinic to triclinic phase transition at 58 K, and a paramagnetic to stripe antiferromagnetic (AFM) phase transition at 54 K, below which spins order…
The electronic structures, lattice dynamics, and magnetic properties of crystal {\beta}-FeSe under hydrostatic pressure have been studied by using the first-principles electronic structure calculations with van der Waals (vdW) corrections.…
We systematically investigate the influence of high pressure on the electronic transport properties of layered ferromagnetic materials, in particular, those of Fe$_3$GeTe$_2$. Its crystal sustains a hexagonal phase under high pressures up…
The coupling of Fe magnetic moments in LaFeAsO$_{1-x}$F$_{x}$ with the As $A_{1g}$ phonon is calculated. We present first principles calculations of the atomic and electronic structure of LaFeAsO as a function of electron doping. We perform…