Related papers: Polymorphism and metastability in NbN: Structural …
Solid solutions of KTaO$_{3}$ and KNbO$_{3}$ (KTN) exhibit unusual dielectric properties at ferroelectric phase transitions, which are usually associated with a Nb instability that is often explained by the large Nb dynamical charge in…
The magnetic and structural properties of polycrystalline Co$_{4-x}$ Ni$_x$ Nb$_2$ O$_9$ (x=1,2) have been investigated by neutron powder diffraction, magnetization and heat capacity measurements, and density functional theory (DFT)…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states.…
We report on the structural and magnetic properties of single and double atomic layers of Mn on a clean and unreconstructed Nb(110) substrate. Low-temperature scanning tunneling spectroscopy measurements reveal a proximity-induced…
Superscattering, i.e., a phenomenon of the scattering cross section from a subwavelength object exceeding the single-channel limit, has important prospects in enhanced sensing/spectroscopy, solar cells, and biomedical imaging.…
Using density functional molecular dynamics simulations, we study the behavior of different hydrogen-oxygen compounds at megabar pressures and several thousands of degrees Kelvin where water has been predicted to occur in superionic form.…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
First-principles calculations are performed for electronic structures of two high pressure phases of solid selenium, $\beta$-Po and bcc. Our calculation reproduces well the pressure-induced phase transition from $\beta$-Po to bcc observed…
We report the discovery of superconductivity in binary alloy Sn$_{1-x}$Sb$_{x}$ with $x$ in the range of 0.43 to 0.6, which possesses a modulated rhombohedral structure due to the incommensurate ordering of Sn and Sb layers along the…
Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…
Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…
Trove of exotic topoloid structures has recently been predicted by searching for compounds whose calculated band structure crossing points fulfill specific symmetry requirements. Discovery of exciting physical phenomena by experimental…
The theoretical approach proposed recently for description of redistribution of electronic charge in multilayered selectively doped systems is modified for a system with finite number of layers. A special attention is payed to the case of a…
We have determined the structural properties of the superconducting compound MgB2 as a function of temperature from 11 K to 297 K and as a function of hydrostatic pressure up to 0.62 GPa using neutron powder diffraction. This compound, when…
The ab initio electronic structure calculations of the Ni$_{2}$MnGa The alloy indicate that the orthorhombic 4O structure exhibits the lowest energy compared to all known martensitic structures. The 4O structure is formed by nanotwin double…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
The phase diagram of superconducting $U\!Pt_{3}$ in pressure-temperature plane, together with the neutron scattering data is studied within a two component superconducting order parameter scenario. In order to give a qualitative explanation…