相关论文: Ab initio Phase Diagram of Ta2O5
The layered transition metal dichalcogenide, TaSe2, exhibits rich electronic phenomena across its polymorphs, 1T, 2H, and 3R, largely driven by differences in atomic coordination and c-axis stacking. In the 1T phase, octahedral coordination…
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…
The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…
We measure the electrical resistance of o-TaS3 between 1K and 300K under pressures up to 20GPa. We observe a gradual decrease of the charge density wave transition temperature with increasing pressure P following a mean-field quantum…
A photoionized gas in thermal equilibrium can display a thermal instability, with 3 or more solutions in the multi-branch region of the S-shape curve giving the temperature versus the radiation-to-gas-pressure ratio. Many studies have been…
1T'-TaTe2 exhibits an intriguing first-order structural phase transition at around 170 K. Understanding the electronic structural properties is a crucial way to comprehend the origin of the structural phase transition. We performed a…
The ground state of BaFe12O19 (BFO) is controversial as three different quantum states, namely quantum paraelectric, frustrated antiferroelectric and quantum electric dipole liquid (QEDL), have been proposed. We have investigated the…
Ultrafast photoexcitation is an emerging route to selective control of phase transitions. However, it is difficult to determine which modes govern the transformation and how effectively they are targeted by photoexcitation. This is…
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…
Uranium ditelluride (UTe$_2$) has attracted recent interest due to its unique superconducting properties, which include the potential for a topological odd-parity superconducting state. Recently, ac-calorimetry measurements under pressure…
A detailed investigation using variable temperature powder neutron diffraction demonstrates that BiFeO3 undergoes a phase transition from the ferroelectric alpha phase (rhombohedral, R3c) to a paraelectric beta phase (orthorhombic, Pbnm)…
Structural and optoelectronic properties of {\alpha}, \{beta}, {\gamma} phases of calcium titanate are studied with the implementation of first-principles quantum-chemical calculations in the framework of DFT. When optimizing the geometry,…
Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…
Utilizing tantalum (Ta) in superconducting circuits has led to significant improvements, such as high qubit lifetimes and quality factors in both qubits and resonators, underscoring the importance of material optimization in quantum device…
Layered transition-metal tellurides have attracted considerable attention because of their rich physics; for example, tungsten ditelluride WTe2 exhibits extremely large magnetoresistance; the tritelluride ZrTe3 shows a charge density wave…
We present a study of the thermodynamic and physical properties of Ta5Si3 compounds by means of density functional theory based calculations. Among the three different structures (D8m, D8l, D88), the D8l structure (Cr5B3-prototype) is the…
The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exhibit phonon-mediated superconductivity at elevated critical…
Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge…
Charge density wave (CDW) systems are proposed to exhibit application potential for electronic and optoelectronic devices. Therefore, identifying new materials that exhibit a CDW state at room temperature is crucial for the development of…
A pressure-induced phase transition, associated with an increase of the coordination number of In and Ta, is detected beyond 13 GPa in InTaO4 by combining synchrotron x-ray diffraction and Raman measurements in a diamond anvil cell with…