Related papers: First-Principles Calculation of Electric Field Gra…

We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…

The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters…

Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…

The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…

First-principles calculations are performed to investigate f magnetism in A$_2$Ti$_2$O$_7$ (A=Eu, Gd, Tb, Dy, Ho, Er, Yb) magnetic pyrochlore oxides. The Hubbard U parameter and the relativistic spin orbit correction is applied for more…

The results of studies of Y$_{2}$Ti$_2$O$_7$ single crystals doped with Er$^{3+}$ and Yb$^{3+}$ ions by means of electron paramagnetic resonance (EPR) and dc-magnetometry are reported. EPR signals of the trigonal centers with the…

We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…

We perform first-principles calculation to study the electronic structure of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ copper oxides up to $n = 6$ for the undoped parent compound $(x = 0)$ and up to $n = 3$ for the doped compound $(x > 0)$…

The pyrochlore oxides $A_2B_2$O$_7$ exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom.…

We present a low-energy muon-spin-rotation study of the magnetic and superconducting properties of YBa2Cu3O7/PrBa2Cu3O7 trilayer and bilayer heterostructures. By determining the magnetic-field profiles throughout these structures we show…

We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…

Thermodynamic flunctuations in BaFe2As2 is addressed with a first-principles formulation of the Helmholtz energy by accounting for the mixture of various electronic states each distinguished by different spin orientation distributions. We…

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…

We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…

Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…

The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory. By determining the precise local structure around the surface impurities, we find the Mn…

Zero-field muon spin relaxation (ZF-$\mu$SR) measurements were undertaken on under- and overdoped samples of superconducting YBa$_2$Cu$_3$O$_{6+x}$ to determine the origin of the weak static magnetism recently reported in this system. The…

Electronic charges introduced in copper-oxide planes generate high-transition temperature superconductivity but, under special circumstances, they can also order into filaments called stripes. Whether an underlying tendency of charges to…

Results of the first principles study on the electronic structure and magnetism of the superconducting weak ferromagnet Y$_4$Co$_3$, are presented. Using the full potential Korringa-Kohn-Rostoker (FP-KKR) method, densities of states,…

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…