Pure MnN and (Ga,Mn)N alloys are investigated using the ab initio generalized gradient approximation $+U$ $(\\text{GGA}+U)$ or the hybrid-exchange density-functional (B3LYP) methods. These methods are found to predict dramatically different electronic structure, magnetic behavior, and relative stabilities compared to previous density-functional theory (DFT) calculations. A unique structural anomaly of MnN, in which local-density calculations fail to predict the experimentally observed distorted rocksalt as the ground-state structure, is resolved under the $\\text{GGA}+U$ and B3LYP formalisms. The magnetic configurations of MnN are studied and the results suggest the magnetic state of zinc-blende MnN might be complex. Epitaxial calculations are used to show that the epitaxial zinc-blende MnN can be stabilized on an InGaN substrate. The structural stability of (Ga,Mn)N alloys was examined and a crossover from the zinc-blende-stable alloy to the rocksalt-stable alloy at an Mn concentration of $\\ensuremath{\\sim}65%$ was found. The tendency for zinc-blende (Ga,Mn)N alloys to phase separate is described by an asymmetric spinodal phase diagram calculated from a mixed-basis cluster expansion. This predicts that precipitates will consist of Mn concentrations of $\\ensuremath{\\sim}5$ and $\\ensuremath{\\sim}50%$ at typical experimental growth temperatures. Thus, pure antiferromagnetic MnN, previously thought to suppress the Curie temperature, will not be formed. The Curie temperature for the $50%$ phase is calculated to be ${T}_{C}=354\\text{ }\\text{K}$, indicating the possibility of high-temperature ferromagnetism in zinc-blende (Ga,Mn)N alloys due to precipitates.

http://absimage.aps.org/image/MAR09/MWS_MAR09-2008-002495.pdf

The Failure of LDA and GGA to describe Relative Stability, Electronic Structure and Magnetism of MnN and (Ga,Mn)N Alloys

Earth-abundant nontoxic ternary calcium nitrides inverse perovskites for single-junction solar cells: Ab-initio simulations

Electronic structure and optical properties of Nd5Ge3 compound

The electronic structure and optical properties of the hexagonal intermetallic compound Pr5Ge3 have been studied. The spin-polarization calculations of the band spectrum have been performed in the approximation of local electron density with allowance for strong electron correlations in 4f shell of the rareearth ion. In the wavelength range λ = 0.22–15 µm, the optical constants of the compound have been measured by the ellipsometric method, and a number of spectral and electronic characteristics have been determined. The experimental dependence of the optical conductivity in the region of quantum absorption of light have been interpreted based on the results of calculating the density of electronic states.

Electronic structure and optical properties of the Pr 5 Ge 3 compound

The results of the study of the electronic structure and optical properties of TmRhGe compound have been presented. Spin-polarized calculations of the band spectrum have been performed within the local electron density method with a correction for strong correlations in the 4f-shell of the rare-earth ion (LDA + U method). Optical constants have been measured using the ellipsometric method, and the spectral and electronic characteristics of the intermetallic compound under study have been determined in a wide wavelength range. Structural features of the experimental frequency dependence of the optical conductivity in the quantum light absorption region have been interpreted based on the calculated electron density of states.

Optical spectroscopy and electronic structure of TmRhGe compound

Ferromagnetism induced by calcium vacancies in Ca3BiP anti-perovskite: An ab-initio calculation

A series of binary rare-earth metal germanides RE5Ge3 (RE = La, Ce, Pr and Nd) adopting the Mn5Si3-type hexagonal structure is studied. These intermetallic phases show a complex magnetic behavior. Using a modification of the local density approximation (LSDA + U) the magnetic and electronic properties of these compounds are calculated. The spin-orbit coupling (SOC) was included using a full relativistic basis. Besides the structural parameters, bonding characters, total and partial densities of state and band structures are analyzed and compared with the experimental findings.

AB INITIO STUDY OF ELECTRONIC AND MAGNETIC STRUCTURE OF INTERMETALLIC RE5Ge3 COMPOUNDS

We have investigated the magnetic properties of Mn-doped LiZnAs half-Heusler compound using density functional simulations within the gradient generalized approximation (GGA) with the on-site Hubbard Ueff parameter (GGA+U). A detailed study of magnetism in the two compounds GaAs and LiZnAs doped with Mn is presented. A super-cell of 64 and 96 atoms have been built for the zinc blende and the half-Heusler compounds, respectively. GGA+U calculations predict that the ferromagnetic state in LiZnAs:Mn compound with a magnetic moment of 3.51 μB per manganese is more appropriate in energy than the anti-ferromagnetic state. The topological similarity between GaAs and LiZnAs non-magnetic compounds is also confirmed in these Mn-doped systems. The band structures and densities of states show that the Mn-doped half-Heusler LiZnAs has become a dilute magnetic semiconductor with a direct gap of 0.43 eV. The cubic symmetry and distances between the dopant pairs (Mn) are two key factors to predict the character and the magnetic order of Mn-doped LiZnAs system.

First-Principles Study on the Ferromagnetism of Mn-Doped LiZnAs Half-Heusler Compound

First-principles investigation has been carried out in order to analyze structural, electronic, and magnetic properties of RESn3 compounds, thereby exploiting specific properties for better understanding of their magnetic structure. The generalized gradient approximation + U formalism has been used to account for the strong on-site Coulomb repulsion among the localized RE 4 f electrons. By varying the Hubbard U parameter from 0 to 8 eV, a detailed study of magnetism of these compounds via the density of states DOS and charge densities, is presented.

Structure and Magnetic Properties of RESn 3 Compounds: GGA + U Calculations

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Ferromagnetism induced by calcium vacancies in Ca3BiP anti-perovskite: An ab-initio calculation

AB INITIO STUDY OF ELECTRONIC AND MAGNETIC STRUCTURE OF INTERMETALLIC RE5Ge3 COMPOUNDS

First-Principles Study on the Ferromagnetism of Mn-Doped LiZnAs Half-Heusler Compound

Structure and Magnetic Properties of RESn 3 Compounds: GGA + U Calculations