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Zinc antimony stands out among thermoelectrics because of its very low lattice thermal conductivity, close to the amorphous limit. Understanding the physical reason behind such an unusual crystal property is of fundamental interest for the…
In order to clarify phase relation of Zn2SiO4 system, first-principles DFT calculations of 11 phases were conducted. We confirmed that phases III and IV are retrograde phases. Instead, Na2CrO4- and Ag2CrO4-structured phases are most likely…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a…
alpha-Sn has recently been attracting significant interest due to its unique electronic properties. However, this allotrope of Sn is stable only below 13 {\deg}C and alternative options to the conventional stabilization by epitaxial growth…
Charge density wave (CDW) ordering in NbSe3 and the structurally related quasi one-dimensional compounds is reconsidered. Since the modulated ground state is characterized by unstable nano-domains, the structural information obtained from…
We have investigated the effect of Sb-deficiency on the thermoelectric figure of merit (zT) of Zn4Sb3 prepared by solid state reaction route. At high temperatures, the Seebeck coefficient (S) and electrical conductivity ({\sigma}) increase…
The A and B phases of superfluid 3 He have vector degrees of freedom that reflect their characteristic broken symmetries, respectively chiral and spin-orbit rotation axes. Anisotropic disorder in the superfluid, imbibed in uniformly…
Using density functional theory, we investigate systematically mixed MA(Pb:Sn)X3 perovskites, where MA is CH3NH3+, and X is Cl, Br, or I. Ab initio calculations of the orthorhombic, tetragonal, and cubic perovskite phases show that the…
The intermetallic compound ZnSb is an interesting thermoelectric material, largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multi-temperature single crystal…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
Theory is presented for the phase stability of mixtures containing nanospheres and non-adsorbing reversible supramolecular polymers. This was made possible by incorporating the depletion thickness and osmotic pressure of reversible…
The rapid growth of the solar energy industry has produced a strong demand for high performance, efficient photoelectric materials. Many ferroelectrics, composed of earth-abundant elements, are useful for solar cell applications due to…
Zinc phosphorus trisulfide (ZnPS$_3$), a promising material for photocatalysis and energy storage, is shown in this study to exhibit remarkable stability under extreme conditions. We explore its optical and structural properties under high…
The structure and the dielectric properties of Pb(Zn1/3Nb2/3)O3 (PZN) crystal have been investigated by means of high-resolution synchrotron x-ray diffraction (with an x-ray energy of 32 keV) and dielectric spectroscopy (in the frequency…
Binary III-N nitride semiconductors with wurtzite crystal structure such as GaN and AlN have been long used in many practical applications ranging from optoelectronic to telecommunication. The structurally related ZnGeN2 or ZnSnN2 derived…
Ternary nitride ZnSnN$_2$ is a promising photovoltaic absorber material. In this work, using first-principles calculations, we investigate the stability and electronic properties of "4-8"-type ZnSnN$_2$ thin films. We find that below a…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…
Samples of series Bi1.6Pb0.4Sr2Ca2Cu3-xZnxO10 with x = 0.0, 0.015, 0.03, 0.06, 0.09 and 0.12 are synthesized by solid-state reaction route. All the samples crystallize in tetragonal structure with majority (> 90%) of Bi-2223…
The stability of trionic excitations in zigzag carbon nanotubes has been estimated. A trion is shown to be unstable with respect to the ground excitonic state and stable with respect to the excited one. So, trions in nanotubes of this type…