Related papers: Ab initio Phase Diagram of Ta2O5
Transition-metal honeycomb compounds are capturing scientific attention due to their distinctive electronic configurations, underscored by the triangular-lattice spin-orbit coupling and competition between multiple interactions, paving the…
Atomically thin oxides are increasingly recognized as an emerging class of 2D materials, yet their multifunctional properties have been far less investigated compared to other layered materials. Among these, gallium oxide is distinguished…
Gallium oxide is a novel advanced material gaining increasing attention for its unique combination of functional properties. It forms in several phases or polymorphs - {\alpha}, {\beta}, {\gamma}, and {\kappa} - having variable properties…
In efforts to determine phase transitions in the disintegration of highly excited heavy nuclei, a popular practice is to parametrise the yields of isotopes as a function of temperature in the form $Y(z)=z^{-\tau}f(z^{\sigma}(T-T_0))$, where…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
Superconducting transmon qubits are commonly made with thin-film Nb wiring, but recent studies have shown increased performance with Ta wiring. In this work, we compare the resonator-induced single photon, millikelvin dielectric loss for…
We present here high precision magnetisation measurements in polycrystalline $YBa_2Cu_3O_{x}$ samples, with oxygen content ranging from $x=6.19$ to $x=7.00$. By analysing the temperature derivative of the susceptibility, we found in the…
High-entropy alloys (HEAs) are at the focus of current research for their diverse properties, including superconductivity and structural polymorphism. However, the polymorphic transition has been observed only in nonsuperconducting HEAs and…
Femtosecond pump probe experiments are reported on quasiparticle relaxation and recombination in YBa2Cu4O8 as a function of temperature and polarization. The data show a 2-component relaxation similar to YBa2Cu3O7-\delta, one component…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab…
Correlated transition metal oxides present exciting prospects as switches or memory and storage devices owing to the possibility to control electronic properties using various external stimuli. While their complex behaviour is known to stem…
A relativistic mean-field model of nuclear matter with arbitrary proton fraction is studied at finite temperature. An analysis is performed of the liquid-gas phase transition in a system with two conserved charges (baryon number and…
The coexistence of charge density wave (CDW) and superconductivity in tantalum disulfide (2H-TaS$_2$) at ambient pressure, is boosted by applying hydrostatic pressures up to 30GPa, thereby inducing a typical dome-shaped superconducting…
The discovery of new topological electronic materials brings a chance to uncover novel physics and plays a key role in observing and controlling various intriguing phenomena. Up to now, many materials have been theoretically proposed and…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
An angular-dependent potential for the U-Nb system is developed based on an existing ADP for U and a new EAM potential for Nb through fitting flexible cross-interaction functions and alloy parameters to experimental and first-principles…
As an empirical tool in materials science and engineering, the iconic phase diagram owes its robustness and practicality to the topological characteristics rooted in the celebrated Gibbs phase law (F = C - P + 2). When crossing the phase…
Vanadium sesquioxide, V2O3, boasts a rich phase diagram whose description necessitates the accounting for many-body Coulomb correlations. Spectral properties of this compound have been successfully addressed within dynamical mean field…