Related papers: Stability and electronic structure in hexagonal be…
Measurements of the structure of hexagonal RMnO3 (R=rare earths (Ho) and Y) for temperatures significantly above the ferroelectric transition temperature (TFE) were conducted to determine the nature of the transition. The local and long…
By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…
The origin of the phase stability of 18$R$ Mg-Zn-Y alloys with a long-period stacking order (LPSO) is studied using first-principles calculations. We calculate the heat of formation as a function of the number of Zn vacancies to discuss the…
We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…
The electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital--full-potential method within the conventional local-density approximation (LDA) and making use of the LDA+$U$ formalism. The importance of…
One may predict a quasicrystal structure starting from electrons and quantum mechanics, as approximated by interatomic pair potentials calibrated with ab-initio total-energy calculations, combined with the experimentally known composition…
We employ first principles total energy and phonon calculations to address the structure and stability of Al$_2$Fe. This structure, which is reported as stable in the assessed Al-Fe phase diagram, is distinguished by an unusually low…
The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show…
We have calculated the discrete low-energy electronic structure in LaMnO3 originating from the atomic-like states of the strongly correlated 3d4 electronic system occurring in the Mn3+ ion. We take into account very strong intra-atomic…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…
Crystal and electronic structure, lattice dynamics and thermodynamic stability of little known mixed valent diamagnetic AgIAgIIIF4 beta form of AgF2 is thoroughly examined for the first time and compared with well known antiferromagnetic…
We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that…
In this article, the electronic band structure $\beta-(Al_xGa_{1-x})_2O_3$ alloy system is calculated with $\beta-Ga_2O_3$ as the bulk crystal. The technique of band unfolding is implemented to obtain the effective bandstructure…
We study the structural, electronic, and magnetic properties of Co$_2$ZAl compounds employing a pseudopotential electronic bandstructure method. The stability of the compounds is established through the formation and cohesive energy…
In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the…
The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…
Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the ab plane than along the c-axis. Under hydrostatic pressure…