相关论文: Re-examination of half-metallic ferromagnetism for…

Spin-$1/2$ kagome antiferromagnets are leading candidates for realizing quantum spin liquid (QSL) ground states. While QSL ground states are predicted for the pure Heisenberg model, understanding the robustness of the QSL to additional…

Single crystals of electron-doped SrMnO3 with a cubic perovskite structure have been systematically investigated as the most canonical (orbital-degenerate) double-exchange system, whose ground states have been still theoretically…

Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…

We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…

We calculate transverse spin susceptibility in the linear response method based on the ground states determined in the quasi-particle self-consistent $GW$ (QSGW) method. Then we extract spin wave (SW) dispersions from the susceptibility. We…

Motivated by recent density-matrix renormalization group (DMRG) calculations [Yan, Huse, and White, Science 332, 1173 (2011)], which claimed that the ground state of the nearest-neighbor spin-1/2 Heisenberg antiferromagnet on the kagome…

Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides…

Recently, in the seemingly narrow gap insulating NiCrO$_3$ with the trigonally distorted (R-3c) perovskite-like structure, a compensated half-metal (CHM) is predicted, as applying a modest pressure. Using ab initio calculations including…

We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…

By means of hybrid density functional theory we investigate the evolution of the structural, electronic and magnetic properties of the colossal magnetoresistance (CMR) parent compound LaMnO$_3$ under pressure. We predict a transition from a…

We investigate the spin-1/2 $J_1-J_2$ triangular-lattice Heisenberg antiferromagnet in a magnetic field by combining large-scale density matrix renormalization group (DMRG) simulations with self-consistent spin-wave theory. The resulting…

The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics the most widely used approach to determine QP energies is the GW approximation. Although the GW…

Using a state-of-the-art full-potential electronic structure method within the local spin density approximation, we study the electronic and magnetic structure of Mn$_2$V-based full Heusler alloys: Mn$_2$VZ (Z=Al, Ga, In, Si, Ge, and Sn).…

The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…

In order to reveal many-body interactions in the three-dimensional (3D) perovskite manganite, we have performed an $in$ $situ$ angle-resolved photoemission spectroscopy (ARPES) on La$_{0.6}$Sr$_{0.4}$MnO$_3$ (LSMO) and investigated the…

The ground state and excited state properties of the perovskite LaMnO$_3$ are calculated based on the generalized-gradient-corrected relativistic full-potential method. The electronic structure, magnetism and energetics of various spin…

The mixed manganite-cuprate CaCu3Mn4O12 is found, using density functional methods, to be a narrow gap (90 meV calculated) ferrimagnetic semiconductor. Cu (formally S=1/2) antialigns with Mn (formally S=3/2), and the net spin moment is 9…

The complex phase diagram of manganites with simultaneously active spin, charge, orbital, and lattice degrees of freedom continues providing surprises. In a recent groundbreaking experiment, membranes of the perovskite manganite…

The pseudogap metal phase of the hole-doped cuprates can be described by small Fermi surfaces of electron-like quasiparticles, which enclose a volume violating the Luttinger relation. This violation requires the existence of additional…

We present a code implementing the linearized self-consistent quasiparticle GW method (scQPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing…