Related papers: First principles study of rare-earth oxides

The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that…

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $R$NiO$_3$, stand out for their rich phase diagram stemming…

The unusual and interesting physical properties of rare earth intemetallic compounds have their origin in the combination of strongly correlated 4f states and their hybridization with the conduction electron sea, which gives rise to their…

We have performed an extensive ab initio LDA and LSDA+U calculations of electronic structure of newly discovered high-temperature superconducting series ReO(1-x)F(x)FeAs (Re=La,Ce, Pr, Nd, Sm and hypothetical case of Re=Y). In all cases we…

Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially…

The R3MBi5 rare-earth intermetallics (R = rare earth, M = Ti, Zr, Sc) provide a versatile platform to explore how Kondo hybridization, RKKY exchange, magnetic frustration, and broken inversion symmetry may cooperate to generate unusual…

In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…

A first-principles approach combining density functional and dynamical mean-field theories in conjunction with a quasi-atomic approximation for the strongly localized 4$f$ shell is applied to Nd$_{2}$Fe$_{14}$B-based hard magnets in order…

Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition…

Recently, a Verwey-type transition in the mixed-valence alkali sesquioxide Cs$_4$O$_6$ was deduced from the charge ordering of molecular peroxide O$_2^{2-}$ and superoxide O$_2^-$ anions accompanied by the structural transformation and a…

We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…

We present a model of the lattice dynamics of the rare earth titanate pyrochlores R2Ti2O7 (R=Tb, Dy, Ho), which are important materials in the study of frustrated magnetism. The phonon modes are obtained by density functional calculations,…

First-principles calculations are performed to investigate f magnetism in A$_2$Ti$_2$O$_7$ (A=Eu, Gd, Tb, Dy, Ho, Er, Yb) magnetic pyrochlore oxides. The Hubbard U parameter and the relativistic spin orbit correction is applied for more…

Electronic structure calculations are carried out to estimate the heats of formation of rare-earth orthophosphates from their oxides. The calculated heats of formation are systematically about 40 kJ/mol less exothermic than the measured…

Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…

Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…

The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…

Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite…

We use first principles calculations to study the electronic properties of rock salt rare earth monopnictides La$X$ ($X=$N, P, As, Sb, Bi). A new type of topological band crossing termed `linked nodal rings' is found in LaN when the small…

The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…