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By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…
We present an extensive powder and single-crystal neutron scattering investigation of the crystallographic structure and magnetic order of the frustrated metallic $f$-electron magnet UNi$_4$B. We carry out a full refinement of the…
Temperature dependent crystal structures of the quasi-one-dimensional ladder material BaFe2Se3 are examined. Combining the optical second harmonic generation (SHG) experiments and neutron diffraction measurements, we elucidate the crystal…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…
The family of organic-inorganic halide perovskite materials has generated tremendous interest in the field of photovoltaics due to their high power conversion efficiencies. There has been intensive development of cells based on the…
Two-dimensional planar ion crystals in a Penning trap are a platform for quantum information science experiments. However, the low-frequency planar modes of these crystals are not efficiently cooled by laser cooling, which can limit the…
Magnetism in SmPd2Al3 was investigated on a single crystal by magnetometry and neutron diffraction. SmPd2Al3 represents a distinctive example of the Sm magnetism exhibiting complex magnetic behavior at low temperatures with four consecutive…
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…
We investigate the structural properties and melting behavior of two-dimensional ion crystals in an RF trap, focusing on the effects of ion temperature and trap potential symmetry. We identify distinct crystal structures that form under…
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…
In order to study ultracold charge-transfer processes in hybrid atom-ion traps, we have mapped out the potential energy curves and molecular parameters for several low lying states of the Rb, Yb$^+$ system. We employ both a multi-reference…
Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk…
The thermophotovoltaic cells which convert the low temperature radiation into electricity are of significance due to their potential applications in many fields. In this work, Bi2Te3/Si thermophotovoltaic cells which work under the…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
The physical properties of the very heavy fermion YbCu$_4$Ni were characterized through structural, magnetic, thermal and transport studies along nearly four decades of temperature ranging between 50 milikelvin and 300 K. At high…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
Ultracold fermionic alkaline earth atoms confined in optical lattices realize Hubbard models with internal SU(N) symmetries, where N can be as large as ten. Such systems are expected to harbor exotic magnetic physics at temperatures below…
We investigated the electronic structure of the Si(111)--7$\times$7 surface below 20 K by scanning tunneling and photoemission spectroscopies and by density functional theory calculations. Previous experimental studies have questioned the…