相关论文: Ab initio Phase Diagram of Ta2O5

In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…

We report a joint experimental and theoretical investigation of the high-pressure structural and vibrational properties of terbium sesquioxide (Tb2O3). Powder x-ray diffraction and Raman scattering measurements show that cubic (C-type)…

Tantalum (Ta) has emerged as a promising low-loss material, enabling record coherence times in superconducting qubits. This enhanced performance is largely attributed to its stable native oxide, which may host fewer two-level system (TLS)…

Gallium (Ga) displays several metastable phases. Superconductivity is strongly enhanced in the metastable $\mathrm{\beta}$-Ga with a critical temperature $T_\mathrm{c}= 6.04(5)\,\mathrm{K}$, while stable $\mathrm{\alpha}$-Ga has a much…

Measurements of temperature-dependent resistance and magnetization under hydrostatic pressures up to 2.13 GPa are reported for single-crystalline, superconducting BaBi$_3$. A temperature - pressure phase diagram is determined and the…

Amorphous films of tantalum oxide (Ta2O5) are widely applied to build highly reflective mirrors used in interferometric gravitational wave detectors, such as the Laser Interferometer Gravitational Wave Observatory (LIGO). Despite a large…

The prediction of new high entropy oxides (HEOs) remains a profound challenge due to their inherent chemical complexity. In this work, we combine experimental and computational methods to search for new HEOs in the tetravalent $A$O$_2$…

We investigated the behavior of lead titanate (PbTiO3) up to 100 GPa, both at room temperature and upon laser heating, using synchrotron X ray diffraction combined with density functional theory (DFT) computations. At the high pressure…

Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…

The physical properties of plutonium and plutonium-based intermetallic compounds are extremely sensitive to temperature, pressure, and chemical alloying. A celebrated example is the high-temperature $\delta$ phase plutonium, which can be…

Ta$_{3}$N$_{5}$ is among the most intensively studied photoanode materials for solar-driven water oxidation, yet its performance often remains limited by short carrier lifetimes and defect mediated recombination. Although transient…

Transport and magnetic studies of PbTaSe$_2$ under pressure suggest existence of two superconducting phases with the low temperature phase boundary at $\sim 0.25$ GPa that is defined by a very sharp, first order, phase transition. The first…

We present the structural and dynamical studies of layered vanadium pentaoxide (V2O5). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not…

Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…

Gallium oxide (Ga2O3) can be crystallized in several polymorphs exhibiting different physical properties. In this work, polymorphic structures consisting of the cubic defective spinel (gamma) film on the top of the monoclinic (beta)…

The investigation of the structural phase transition in the vicinity of the Curie temperature $T_c$ of LiNb$_{1-x}$Ta$_x$O$_3$ crystals is motivated by the expected combination of advantageous high-temperature properties of LiNbO$_3$ and…

Utrafast control of material physical properties represents a rapid developing field in condensed matter physics. Yet, accessing to the long-lived photoinduced electronic states is still in its early stage, especially with respect to an…

The temperature ($T$) as a function of pressure ($P$) phase diagram is reported for the cubic Laves phase compound Au$_2$Pb, which was recently proposed to support linearly dispersing "topological" bands, together with conventional…

Phase relations in the B-BN system have been studied ex situ and in situ at pressures 2-20 GPa and temperatures up to 2800 K. The evolution of topology of the B-BN phase diagram has been investigated up to 24 GPa using models of…

We report on switching among three charge-density-wave phases - commensurate, nearly commensurate, incommensurate - and the high-temperature normal metallic phase in thin-film 1T-TaS2 devices induced by application of an in-plane electric…