相关论文: Cotunnite-structured titanium dioxide: the hardest…

Nitrides in many ways are fascinating since they often appear as superconductors, high energy density and hard materials. Though there exist a large variety of nitrides, noble gas nitrides are long missing in nature. Pursuit of noble gas…

First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…

Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…

Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…

The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations. An unusual and abrupt change occurs in the dependence of energy on pressure at 43 GPa,…

Reports published in the last 25 years on the synthesis of carbon-based materials significantly superior to diamond in hardness and elastic properties have been critically examined, and three groups of recently appearing myths have been…

The Tb-123 phase has been synthesized in single-phase form with the composition TbSr2Cu2.7Mo0.3O7 by solid-state reaction route and its phase purity is confirmed by neutron powder diffraction experiments. As-synthesized sample does not show…

Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental…

Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated…

The discovery of high temperature superconductivity in cuprates was possible only through an intimate knowledge of perovskite oxides which have been synthesized and characterized for decades at the IBM in the Z\"urich laboratoty. Especially…

The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…

While most of the rare earth metals readily form trihydrides, due to increased stability of the filled 4f electronic shell for Yb(II), only YbH$_{2.67}$, formally corresponding to Yb$^{\rm II}$(Yb$^{\rm III}$H$_4$)$_2$ or Yb$_3$H$_8$,…

Since the discovery of copper oxide superconductor in 1986 [1], extensive efforts have been devoted to the search of new high-Tc superconducting materials, especially high-Tc systems other than cuprates. The recently discovered quaternary…

Under high pressure, krypton, one of the most inert elements is predicted to become sufficiently reactive to form a new class of krypton compounds; krypton oxides. Using modern ab-initio evolutionary algorithms in combination with Density…

The influence of the oxygen segregation into Mg-B-O inclusions (which are oxygen enriched as compared to the matrix material) and the formation of boron enriched phases (with near MgB12 composition) in MgB2 structure on pinning in magnesium…

The discovery of high-temperature conventional superconductivity in H3S with a critical temperature of Tc=203 K was followed by the recent record of Tc ~250 K in the face-centered cubic (fcc) lanthanum hydride LaH10 compound. It was…

A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond, M-Carbon, and bct-Carbon are simulated…

Quantum materials can harbour hidden phases whose microscopic structures differ from conventional ordered states while reproducing their macroscopic signatures, making them easy to miss. Strontium titanate is a longstanding puzzle of this…

The manganese tellurate Li2MnTeO6 consists of trigonal spin lattices made up of Mn4+ (d3, S = 3/2) ions. The magnetic properties of this compound were characterized by several experimental techniques, which include magnetic susceptibility,…

Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five…