Related papers: First-principles calculations for Fe impurities in…
Precise neutron-scattering experiments on La$_{1.88-y}$Sr$_{0.12+y}$Cu$_{0.99}$R$_{0.01}$O$_4$ ($y$=0 for R=Cu, Zn and $y$=0.01 for R=Ga, Fe) were performed to examine the stability of stripe order in cuprate oxides through impurity…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-principles supercell simulations of point defects require…
Understanding how quasi-particles interact with impurities is crucial for unveiling novel properties of quantum many-body systems. A prominent example is the enhanced scattering between electrons and magnetic impurities in the low-energy…
We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that…
Impurities, which are inherently present in any real material, may play an important role in the magnetism of frustrated spin systems with spin-liquid ground states. We address the impurity issue in quantum kagome antiferromagnets by…
We study the three-body Fermi liquid effects in the SU($N$) Anderson impurity model in the strong interaction limit where the occupation number $N_d^{}$ of the impurity levels varies over the range of $0<N_d^{}<1$. The three-body…
Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed…
In materials with strong local Coulomb interactions, simple defects such as atomic substitutions strongly affect both macroscopic and local properties of the system. A nonmagnetic impurity, for instance, is seen to induce magnetism nearby.…
Integrable Kondo impurities in the one-dimensional supersymmetric U model of strongly correlated electrons are studied by means of the boundary graded quantum inverse scattering method. The boundary K matrices depending on the local…
Recent experiments on Zn-substituted 122-type iron-based superconductors (FeSCs) at electron- and hole- doped region provide us with a testing ground for understanding the effect of Zn impurities in these systems. Our first-principle…
The electronic structure of the monoclinic structure of Fe$_3$O$_4$ is studied using both the local density approximation (LDA) and the LDA+$U$. The LDA gives only a small charge disproportionation, thus excluding that the structural…
We study sharp low-energy resonance peaks in the local density of states (LDOS) induced by Zn impurities or possible Cu vacancies in superconducting Bi_2Sr_2CaCu_2O_{8+delta}. The measured structure of these near-zero-bias resonances is…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
Electronic structure of NdNiO3 and YNiO3 are calculated by using LSDA+U method with rotational invariance. No orbital order on Ni sites is observed in both systems but different charge orderings. In a small distorting system NdNiO3, all Ni…
Many cuprate superconductors possess an unusual charge-ordered phase that is characterized by an approximate $d_{x^2-y^2}$ intra-unit cell form factor and a finite modulation wavevector $\bq^\ast$. We study the effects impurities on this…
We provide a detailed derivation of the low-energy model for Zn-diluted La2CuO4 in the limit of low doping together with a study of the ground-state properties of that model. We consider Zn-doped La2CuO4 within a framework of the three-band…
We theoretically study the quasiparticle resonance states around a nonmagnetic impurity in cuprate superconductors based on t-t'-J-U model. The purpose of introducing the Coulomb repulsive interaction U is to partially impose the double…
We review the progress of nonmagnetic impurity doping study on the Fe-based superconductors. On the theoretical side, two highly potential candidates for the pairing symmetry order parameter, i.e. the multi-gap s++ and s+- wave models, have…