DFT calculations of solids with LAPW and WIEN2k

K Schwarz - Journal of Solid State Chemistry, 2003 - Elsevier
In solids one often starts with an ideal crystal that is studied on the atomic scale at zero
temperature. The unit cell may contain several atoms (at certain positions) and is repeated …

Interaction of superconductivityand magnetism in borocarbide superconductors

KH Müller, VN Narozhnyi - Reports on Progress in Physics, 2001 - iopscience.iop.org
The interaction of rare-earth magnetism and superconductivity has been a topic of interest
for many years. In classical magnetic superconductors (Chevrel phases, ternary rhodium …

Dynamical matrix diagonalization for the calculation of dispersive excitations

M Rotter, MD Le, AT Boothroyd… - Journal of Physics …, 2012 - iopscience.iop.org
The solid state exhibits a fascinating variety of phases, which can be stabilized by the
variation of external parameters such as temperature, magnetic field and pressure. Until …

Magnetically induced ferroelectricity in orthorhombic manganites: Microscopic origin and chemical trends

K Yamauchi, F Freimuth, S Blügel, S Picozzi - Physical Review B—Condensed …, 2008 - APS
The microscopic origin of the magnetically driven ferroelectricity in collinear E-type
antiferromagnetic (AFM-E) orthorhombic manganites is explained by means of first …

Superconductivity and magnetism and their interplay in quaternary borocarbides RNi2B2C

LC Gupta - Advances in Physics, 2006 - Taylor & Francis
Since 1986, most of the interest in superconductivity became focused on high-T c cuprates.
The discovery of the superconducting quaternary borocarbide system Y–Ni–B–C with T c as …

Magnetic structure and lattice properties of R2Cu2In intermetallics (R= Dy, Tm, Lu)

P Král, M Klicpera, M Diviš, L Havela, J Kaštil… - Journal of Alloys and …, 2024 - Elsevier
Magnetic and structural properties of tetragonal R 2 Cu 2 In intermetallics are presented for
R= Dy, Tm, and Lu. The neutron diffraction experiment clarifies the nature of magnetic order …

First principles calculation of crystal field parameter near surfaces of Nd2Fe14B

H Moriya, H Tsuchiura, A Sakuma - Journal of Applied Physics, 2009 - pubs.aip.org
We study the electronic structures of a (001) surface of crystalline Nd 2 Fe 14 B by using a
slab model, and estimate the crystal field parameters A 2 0⟨ r 2⟩ at Nd sites based on first …

Valency of rare earths in and Ab initio analysis of electric-field gradients

SJ Asadabadi, S Cottenier, H Akbarzadeh, R Saki… - Physical Review B, 2002 - APS
Abstract In R In 3 and R Sn 3 the rare earth (R) is trivalent, except for Eu and Yb, which are
divalent. This was experimentally determined in 1977 by perturbed angular correlation …

First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites

S Picozzi, K Yamauchi, G Bihlmayer, S Blügel - Physical Review B …, 2006 - APS
First-principles calculations have been performed for different collinear magnetic orderings
in orthorhombic manganites, such as HoMnO 3, TbMnO 3, and YMnO 3, showing large …

First principles study on the local magnetic anisotropy near surfaces of Dy2Fe14B and Nd2Fe14B magnets

S Tanaka, H Moriya, H Tsuchiura, A Sakuma… - Journal of Applied …, 2011 - pubs.aip.org
The electronic structures of a (001) surface of crystalline D y 2 F e 14 B and N d 2 F e 14 B
have been studied and the crystal field parameters at the rare-earth sites have been …