Related papers: First principles modelling of magnesium titanium h…
This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical…
Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute-dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment…
Recently, the thorium hydride ThH9 possessing an H-rich clathrate structure has been experimentally synthesized to exhibit a superconducting transition temperature Tc of 146 K at 170-175 GPa, while the more H-rich clathrate thorium hydride…
We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
Bulk MgB2 - based materials with the following critical current densities (jc) in 1 T field: 570 kA/cm^2 at 10 K, 350 kA/cm^2 at 20 K and 40 kA/cm^2 at 30 K and in 10 T field: 650 A/cm^2 at 10 K have been high-pressure (HP) synthesized from…
Research on high-temperature superconductors has primarily focused on hydrogen-rich compounds, however, the need for extreme pressures limits their practical applications. The X2MH6-type structure Mg2IrH6 stands out because it exhibits…
We investigate the structural and magnetic properties of Mn$_{2}$FeGa for different phases(cubic, hexagonal and tetragonal) reported experimentally using density functional theory. The relative structural stabilities, and the possible phase…
The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
Topological nontrivial nature are the latest phases to be discovered in condensed matter physics with insulating bulk band gaps and topologically protected metallic surface states; they are one of the current hot topics because of their…
The optical properties of layered tungsten ditelluride have been measured over a wide temperature and frequency range for light polarized in the $a$-$b$ planes. A striking low-frequency plasma edge develops in the reflectance at low…
In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…
We report first principles calculations, within density functional theory, of copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging from 0 to 0.11. The effect of intercalation on the energy bands and densities of…
The superconductivity in Na0.3Co1-xMxO2.1.3H2O and the charge ordering in Na0.5Co1-xMxO2 have been investigated for M = Mn and Ti substituting for Co. We have first successfully synthesized the single-phase Na0.7Co1-xMxO2(M= Mn and Ti)…
The structural and electrical properties of Ti-N films deposited by reactive sputtering depend on their growth parameters, in particular the Ar:N2 gas ratio. We show that the nitrogen percentage changes the crystallographic phase of the…
It is shown that transition from the mixed state without the phase coherence to the mixed state with the long-range phase coherence (i.e. to the Abrikosov state) of superconductors without disorder must be first order phase transition. The…
We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen, fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded…
Topological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique characteristics could pave the way for many…