ThCr2Si2 structure type: The “perovskite” of intermetallics

Ab initio plane-wave pseudopotential calculations of electronic and vibrational properties have been carried out for the ternary phosphides $\mathrm{Ba}{M}_{2}{\mathrm{P}}_{2}$ $(M=\text{Ni},\text{Rh}\text{ and Ir})$ with a ${\mathrm{ThCr}}_{2}{\mathrm{Si}}_{2}$-type structure. The calculated electronic results show the metallic character of $\mathrm{Ba}{M}_{2}{\mathrm{P}}_{2}$, and the plots of total and partial density of states of $\mathrm{Ba}{M}_{2}{\mathrm{P}}_{2}$ exhibit strong hybridization between the $d$ states of the $M$ atom and the $p$ states of the P atom below the Fermi energy. Differences in the phonon spectrum and density of states both in the acoustical and optical ranges for these compounds are presented and discussed. The Eliashberg spectral function for these compounds has been calculated by using a linear response approach based on the density functional theory. By integrating the Eliashberg spectral function, the average electron-phonon coupling parameter $(\ensuremath{\lambda})$ is determined to be 0.61 for ${\mathrm{BaNi}}_{2}{\mathrm{P}}_{2}$, 0.55 for ${\mathrm{BaIr}}_{2}{\mathrm{P}}_{2}$, and 0.43 for ${\mathrm{BaRh}}_{2}{\mathrm{P}}_{2}$. Using the calculated values of $\ensuremath{\lambda}$ and the logarithmically averaged phonon frequency ${\ensuremath{\omega}}_{ln}$ the superconducting critical temperature $({T}_{c})$ values for ${\mathrm{BaNi}}_{2}{\mathrm{P}}_{2},{\mathrm{BaIr}}_{2}{\mathrm{P}}_{2}$, and ${\mathrm{BaRh}}_{2}{\mathrm{P}}_{2}$ are obtained to be 2.80, 1.97, and 0.70 K, respectively, which compare very well with their experimental values of 3.0, 2.1, and 1.0 K.

/pdf/electron-phonon-superconductivity-in-the-ternary-phosphides-q1laqddr6v.pdf

Electron-phonon superconductivity in the ternary phosphides Ba M 2 P 2 (M =Ni,Rh,and Ir)

Magnetic structures of the CeScSi-type RZrSb compounds (R = Tb, Er)

Magnetization of DyFe${}_{4}$Ge${}_{2}$ measured as function of temperature in a 1 kOe magnetic field indicates antiferromagnetic (AFM) ordering at ${T}_{\mathrm{N}}$ $=$ 62 K followed by two spin reorientation transitions at ${T}_{f}$${}_{1}$ $=$ 52 and ${T}_{f}$${}_{2}$ $=$ 32 K and one unusual anomaly at 15 K (${T}_{f}$${}_{3}$). Three transitions (${T}_{f}$${}_{1}$, ${T}_{f}$${}_{2}$, and ${T}_{\mathrm{N}}$) are further confirmed by heat capacity measurement in a zero magnetic field. The two low-temperature magnetic transitions are broadened and gradually vanish when the applied magnetic field exceeds 30 kOe, and the AFM transition shifts toward low temperatures with an increasing magnetic field. The reentrant magnetic glassy state is observed below the freezing point of ${T}_{f}$${}_{3}$ $=$ 15 K. Two field-induced metamagnetic phase transitions are observed between 2 and 50 K in fields below 140 kOe. A temperature-magnetic-field phase diagram has been constructed. The first-principles electronic structure calculations show that the paramagnetic tetragonal structure of DyFe${}_{4}$Ge${}_{2}$ is stable at high temperatures. The calculations with collinear Dy spins confirm ferrimagnetic orthorhombic DyFe${}_{4}$Ge${}_{2}$ as the ground-state structure.

/pdf/unusual-magnetic-and-structural-transformations-of-dyfe-4-ge-4x9ur0pqxh.pdf

Unusual magnetic and structural transformations of DyFe 4 Ge 2

Re-entrant magneto-elastic transition in HoFe4Ge2 a neutron diffraction study

X-ray and neutron diffraction measurements confirm that (R = Tb, Dy and Ho) compounds show the tetragonal type of crystal structure. Magnetization and magnetic susceptibility data indicate antiferromagnetic behaviour below the N?el temperatures at 8.5 K in and 3.35 K in . A metamagnetic transition at kOe and T = 4.2 K has been detected in . The other two compounds give at 4.2 K magnetization curves characteristic for paramagnetic materials up to H = 50 kOe. The magnitudes of magnetic moments at H = 50 kOe are smaller than the free ion values for all three compounds. and exhibit at 1.5 K modulated antiferromagnetic order described by two component wavevectors . The magnetic moments are localized on the lanthanide ions and amount at 1.5 K to 7.68(11) and 7.3(3) in and respectively. Diffuse magnetic peaks observed at 1.5 K in the neutron diffraction pattern of indicate that a long-range antiferromagnetic order starts to set up at this temperature.

Antiferromagnetic properties in (R = Tb, Dy, Ho)

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Antiferromagnetic properties in (R = Tb, Dy, Ho)