相关论文: Structural instability of the ground state of the …

Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…

The metal-insulator transition (MIT) of VO2 is discussed with particular emphasis on the structural instability of the rutile compounds toward dimerization. Ti substitution experiments reveal that the MIT is robust up to 20% Ti…

We perform detailed first principles calculations of the structural parameters at zero pressure and high pressure, the elastic properties, phonon dispersion relation, and ideal strengths of U$_2$Mo with $C11_b$ structure. In contrast to…

We have measured the elastic constant (C11-C12)/2 in URu2Si2 by means of high-frequency ultrasonic measurements in pulsed magnetic fields H || [001] up to 61.8 T in a wide temperature range from 1.5 to 116 K. We found a reduction of…

Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…

Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…

The electronic structure of ThRu2Si2 was studied by angle-resolved photoelectron spectroscopy (ARPES) with incident photon energies of hn=655-745 eV. Detailed band structure and the three-dimensional shapes of Fermi surfaces were derived…

We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS$_{2}$ bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine…

In the present paper we propose a mechanism of the structural instability with a periodic charge ordering in two-dimensional isotropic conductors with a closed Fermi surface which completely excludes the conventional nesting mechanism. We…

The ground state of the U-Mo system is studied in this work using an evolutionary algorithm coupled with \textit{ab initio} calculations. This methodology is applied to several compositions, with a more detailed examination at the U-rich…

We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…

U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr…

The excited holes occupying the valence band tail states in amorphous oxide semiconductors are found to induce formation of meta-stable O$_2^{2-}$ peroxide defects. The valence band tail states are at least partly characterized by the O-O…

Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…

At a temperature of roughly 1\,K, \ce{Sr2RuO4} undergoes a transition from a normal Fermi liquid to a superconducting phase. Even while the former is relatively simple and well understood, the superconducting state is not even after 25…

The intrinsic structural metastability in cuprate high T$_c$ materials, evidenced in a checker-board domain structure of the CuO$_2$ planes, locally breaks translational and rotational symmetry. Dynamical charge - deformation fluctuations…

Based on first-principles electronic structure calculations, we analyze the chemical and magnetic mechanisms stabilizing the cubic phase in Fe$_2$-based Heusler materials, which were previously predicted to be tetragonal when being…

Understanding the mechanisms that drive spontaneous rotational symmetry breaking in correlated electron systems is a central challenge in condensed matter physics. Although such symmetry breaking phases have been studied in low-dimensional…

Mixtures of near-symmetric oppositely charged components with strong attractive short range interactions exhibit ordered lamellar phases at low temperatures. In the strong segregation limit the state of these systems can be described by the…

We have performed the photoemission and inverse photoemission experiments to elucidate the origin of Mott insulating states in A-site ordered perovskite CaCu$_3$Ti$_4$O$_{12}$ (CCTO). Experimental results have revealed that Cu 3$d$-O 2$p$…