Related papers: Structure and stability of Al$_2$Fe
The recent discovery of the spin supersolid candidate Na$_2$BaCo(PO$_4$)$_2$ stimulates numerous research interest on the triangular-lattice transition-metal phosphates. Here we report a comprehensive study on the structural, magnetic and…
We have studied the metallic behaviour in low density GaAs hole systems, and Si electron systems, close to the apparent two-dimensional metal-insulator transition. Two observations suggest a semi-classical origin for the metallic-like…
Computational studies have shown that one or more positrons can stabilize two repelling atomic anions through the formation of two-center positronic bonds. In the present work, we study the energetic stability of a system containing two…
The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
A Thomas-Fermi-Weizsaecker type theory is constructed, by means of which we are able to give a relatively simple proof of the stability of relativistic matter. Our procedure has the advantage over previous ones in that the critical value of…
Measurements of the sound velocities in a single crystal of FeSi were performed in the temperature range 4-300 K. Elastic constants $C_{12}$ and $C_{44}$ deviate from a quasiharmonic behavior at high temperature; whereas, $C_{12}$ increases…
Al-Mg-Si alloys are utilized in large scale electrical conduction applications thanks to their low density, high strength, and low electrical resistivity. The alloying elements, Mg and Si, are introduced to improve the mechanical strength;…
The structure factor for a Bose system with Bose-Einstein condensate is considered in the frame of the self-consistent mean-field approximation. The accomplished analysis demonstrates the principal importance of the following three points:…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…
The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…
The structural and electronic properties of FeSe ultra-thin layers on Bi$_{2}$Se$_{3}$ have been investigated with a combination of scanning tunneling microscopy and spectroscopy and angle-resolved photoemission spectroscopy. The FeSe…
Mn$_3$Si$_2$Te$_6$ is a rare example of a layered ferrimagnet. It has recently been shown to host a colossal angular magnetoresistance as the spin orientation is rotated from the in- to out-of-plane direction, proposed to be underpinned by…
In realizing practical non-trivial topological electronic phases stable structures need to be determined first. Tin and lead do stabilize an optimal two-dimensional high-buckled phase --a hexagonal-close packed bilayer structure with…
In this paper, we use the first-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe$_{2}$YSn with (Y = Mn, Ti and V). The generalized gradient approximation…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
Amongst the iron-based superconductors, LiFeAs is unrivalled in the simplicity of its crystal structure and phase diagram. However, our understanding of this canonical compound suffers from conflict between mutually incompatible…
The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the $\textit{ab initio}$ framework with a focus on cubic BaFeO$_{3}$ ($Pm\bar{3}m$) and vacancy-ordered monoclinic BaFeO$_{2.67}$ ($P2_{1}/m$).…