Orbital occupancy and spin polarization: from mechanistic study to rational design of transition metal-based electrocatalysts toward energy applications

VH Do, JM Lee - ACS nano, 2022 - ACS Publications
Over the past few decades, development of electrocatalysts for energy applications has
extensively transitioned from trial-and-error methodologies to more rational and directed …

Deformation physics of shape memory alloys–fundamentals at atomistic frontier

P Chowdhury, H Sehitoglu - Progress in Materials Science, 2017 - Elsevier
Application spectrum of shape memory alloys (SMA) is expanding rapidly and
proportionately so is the engineering demand for superior materials. An essential …

Modelling the phase diagram of magnetic shape memory Heusler alloys

P Entel, VD Buchelnikov, VV Khovailo… - Journal of Physics D …, 2006 - iopscience.iop.org
We have modelled the phase diagram of magnetic shape memory alloys of the Heusler type
by using the phenomenological Ginzburg–Landau theory. When fixing the parameters by …

First-principles calculation of the intersublattice exchange interactions and Curie temperatures of the full Heusler alloys

E Şaşıoğlu, LM Sandratskii, P Bruno - Physical Review B—Condensed Matter …, 2004 - APS
The interatomic exchange interactions and Curie temperatures in Ni-based full Heusler
alloys Ni 2 Mn X with X= Ga, In, Sn, and Sb are studied within the framework of the density …

Co2MnSi Heusler alloy as magnetic electrodes in magnetic tunnel junctions

S Kämmerer, A Thomas, A Hütten, G Reiss - Applied Physics Letters, 2004 - pubs.aip.org
As a consequence of the growing theoretical predictions of 100% spin-polarized half-and full-
Heusler compounds over the past six years, Heusler alloys are among the most promising …

Role of Electronic Structure in the Martensitic Phase Transition of Studied <?format ?>by Hard-X-Ray Photoelectron Spectroscopy and Ab Initio …

M Ye, A Kimura, Y Miura, M Shirai, YT Cui, K Shimada… - Physical review …, 2010 - APS
We have revealed the underlying mechanism of the martensitic phase transition (MPT) in a
new class of ferromagnetic shape memory alloys, Ni 2 Mn 1+ x Sn 1-x, by the combination of …

Coexistence of ferromagnetic and antiferromagnetic order in Mn-doped

J Enkovaara, O Heczko, A Ayuela, RM Nieminen - Physical Review B, 2003 - APS
Abstract Ni-Mn-Ga is interesting as a prototype of a magnetic shape-memory alloy showing
large magnetic-field-induced strains. We present here results for the magnetic ordering of …

Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain

S Tabassam, AH Reshak, G Murtaza… - Journal of Molecular …, 2021 - Elsevier
Full Heuslers alloys are a fascinating class of materials leading to many technological
applications. These have been studied widely under ambient conditions. However, less …

[HTML][HTML] Structural, mechanical, thermal, and optical properties of inverse-Heusler alloys Cr2CoZ (Z= Al, In): a first-principles investigation

M Rasheduzzaman, KM Hossain, SK Mitro, MA Hadi… - Physics Letters A, 2021 - Elsevier
First-principles explorations were carried out on the structural, mechanical, thermal, and
optical properties of Cr 2 CoZ (Z= Al, In) inverse-Heuslers for the first time using density …

First-principles study of lattice instabilities in ferromagnetic

C Bungaro, KM Rabe, A Dal Corso - Physical Review B, 2003 - APS
The phonon-dispersion relations and elastic constants for ferromagnetic Ni 2 MnGa in the
cubic and tetragonally distorted Heusler structures are computed using density-functional …