Related papers: Revealing the Low Temperature Phase of FAPbI$_3$ u…
Cleavable metallic antiferromagnets may be of use for low-dissipation spintronic devices; however, few are currently known. Here we present orthorhombic MnRhBi3 as one such compound and present a thorough study of its physical properties.…
EuTiO_3 is shown to exhibit novel strong spin-charge-lattice coupling deep in the paramagnetic phase. Its existence is evidenced by an, until now, unknown response of the paramagnetic susceptibility at temperatures exceeding the structural…
Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
We investigate the temperature-pressure phase diagram of BaTiO_3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when…
The cubic Fe2-xMnxO3 is an intriguing material that has recently been investigated for various applications, including lithium-ion battery anodes, catalysts, energy storage media, humidity sensors, and photocatalysts. Despite its wide range…
A first-principles study of the vibrational modes of PbTiO_3 in the ferroelectric tetragonal phase has been performed at all the main symmetry points of the Brillouin zone (BZ). The calculations use the local-density approximation and…
In this paper, we present the systematic measurements of the temperature and magnetic field dependences of the thermodynamic and transport properties of the Yb-based heavy fermion YbPtBi for temperatures down to 0.02 K with magnetic fields…
Superconductivity is observed with critical temperature $T_{c}$ = 2.0 K in self-flux-grown single crystals of $CaBi_{2}$. This material adopts the $ZrSi_{2}$ structure type with lattice parameters a = 4.696(1) $\AA$, b = 7.081(2) $\AA$ and…
For laser cooling considerations, we have theoretically investigated the electronic, rovibrational and hypefine structures of BaF molecule. The highly diagonal Franck-Condon factors and the branching ratios for all possible transitions…
Hybrid halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them, MAPbI$_3$ where MA stands for the methylammonium cation, exhibits ideal properties for…
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…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
Polar skyrmions are topologically stable, swirling polarization textures with particle-like characteristics, which hold promise for next-generation, nanoscale logic and memory. While understanding of how to create ordered polar skyrmion…
We report the experimental and theoretical study on magnetic nature of Bi3Ni system. The structure is found to be orthorhombic (Pnma) with lattice parameters a = 8.879{\AA} b = 4.0998{\AA} and c = 4.099{\AA}. The title compound is…
The ability of Earths mantle to conduct heat by radiation is determined by optical properties of mantle phases. Optical properties of mantle minerals at high pressure are accessible through diamond anvil cell experiments, but because of the…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
Further development of nuclear power plant technology relies heavily on materials durability under operating conditions. Estimating the materials performance in the operando tests is crucial. In this paper, the mechanical behavior of thin…
Hybrid organic-inorganic halide perovskites for photovoltaics have attracted research interest due to their unique material properties, but suffered from poor material stability. In this work, we investigated the surface phase diagrams of…
Computer simulations of the phenomenon of contact melting in binary alloys with chemical miscibility gap are performed on the basis of the phase field theory. Kinetics of the process is examined within the isothermal approximation, as a…