Barry M. Klein

Competition between magnetic and structural transitions in CrN

CrN is observed to undergo a paramagnetic to antiferromagnetic transition accompanied by a shear distortion from cubic NaCl-type to orthorhombic structure. Our first-principle plane wave and ultrasoft pseudopotential calculations confirm that the distorted antiferromagnetic phase with spin configuration arranged in double ferromagnetic sheets along [110] is the most stable. Antiferromagnetic ordering leads to a large depletion of states around Fermi level, but it does not open a gap. Simultaneous occurence of structural distortion and antiferromagnetic order is analyzed.

Theoretical prediction of MoN as a high Tc superconductor

Abstract A re-examination of several recent band structure calculations for transition metal compounds has suggested that Mo-based B1 structure compounds should be good superconductors. Using augmented-plane-wave band calculations and the Gaspari-Gyorffy approach for the electron-phonon interaction, we predict that MoC and MoN should have significantly higher Tc than their Nb-based counterparts NbC (Tc=11K) and NbN (Tc=17K).

SPIN-POLARIZATION-INDUCED STRUCTURAL SELECTIVITY IN PD3X AND PT3X (X=3D) COMPOUNDS

Spin polarization is known to lead to important magnetic and optical effects in open-shell atoms and elemental solids, but has rarely been implicated in controlling structural selectivity in compounds and alloys. Here we show that spin-polarized electronic structure calculations are crucial for predicting the correct

On the electronic structure of CeN and CeAl2

T\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}0

Electron-phonon interaction and superconductivity in metallic hydrogen

crystal structures for

All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium

{\mathrm{Pd}}_{3}X

On the relationship between the phonon anomalies and the AB initio calculated Fermi surfaces of TaC and NbC

and

Theoretical studies of hydrogen interstitials in AB2 structure laves phase compounds

{\mathrm{Pt}}_{3}X

Calculations of the electron-phonon interaction in the transition metals V, Nb, and Ta

compounds. Spin polarization leads to (i) stabilization of the

First principles investigation on the validity of the peierls mechanism for the dimerization energy of trans-polyacetylene

{L1}_{2}