Journal ArticleDOI
Electronic structure and magnetism in half-Heusler compounds
Birabar Nanda,Indra Dasgupta +1 more
TLDR
In this paper, the authors applied the full-potential linearized muffin tin orbital method and the tight-binding linearized MTL orbital method to investigate the electronic structure and magnetism of a series of half-Heusler compounds XMZ with X = Fe,Co,Ni, M = Ti,V,Nb,Zr,Cr,Mo,Mn and Z = Sb,Sn.Abstract:
In this paper we have applied the full-potential linearized muffin tin orbital method and the tight-binding linearized muffin tin orbital method to investigate in detail the electronic structure and magnetism of a series of half-Heusler compounds XMZ with X = Fe,Co,Ni, M = Ti,V,Nb,Zr,Cr,Mo,Mn and Z = Sb,Sn. Our detailed analysis of the electronic structure using various indicators of chemical bonding suggests that covalent hybridization of the higher-valent transition element X with the lower-valent transition element M is the key interaction responsible for the formation of the d–d gap in these systems. However, the presence of the sp-valent element is crucial to provide stability to these systems. The influence of the relative ordering of the atoms in the unit cell on the d–d gap is also investigated. We have also studied in detail some of these systems with more than 18 valence electrons which exhibit novel magnetic properties, namely half-metallic ferro- and ferrimagnetism. We show that the d–d gap in the paramagnetic state, the relatively large X–Sb hybridization and the large exchange splitting of the M atoms are responsible for the half-metallic property of some of these systems.read more
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Structural, electronic, elastic, optical, and vibrational properties of HfXSb (X = Co, Rh, Ru) half-Heusler compounds: an ab initio study
TL;DR: In this paper, structural, electronic, elastic, optical, and vibrational properties of ternary half-Heusler compounds HfXSb (X = Co, Rh, Ru) were studied with means of ab initio calculations based on the density functional theory.
Journal ArticleDOI
Weak antilocalization effect and high-pressure transport properties of ScPdBi single crystal
Junli Zhang,Zhipeng Hou,Chenhui Zhang,Jie Chen,Peng Li,Yan Wen,Qiang Zhang,Wenhong Wang,Xixiang Zhang +8 more
TL;DR: In this article, the authors studied the transport properties of half-Heusler ScPdBi single crystals across a wide temperature range and different magnetic fields and observed a clear weak antilocalization (WAL) effect below 200 K in the low magnetic field region.
Journal ArticleDOI
Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices
Y. Rached,M. Caid,Hamza Azzouz Rached,M. Merabet,S. Benalia,Samah Al-Qaisi,L. Djoudi,Djamel Rached +7 more
Journal ArticleDOI
Electronic structure and magnetism of binary Fe-based half-Heusler alloys Fe2Z (Z=In, Sn, Sb and As)
Jianqiang Li,Fanbin Meng,Guodong Liu,Xueguang Chen,Luo Hongzhi,Luo Hongzhi,Enke Liu,Guangheng Wu +7 more
TL;DR: In this article, the electronic structure and magnetic properties of Fe-based binary half-Heusler alloys (Z=In, Sn, Sb and As) have been studied and it is found that binary Fe 2 Z has a site preference similar to normal ternary ones.
Journal ArticleDOI
Half-Heusler Compounds: Promising Materials For Mid-To-High Temperature Thermoelectric Conversion
TL;DR: In this article, the authors present a historical account of the research and development of thermoelectric half-Heusler compounds (HH) and present three generations (Gen): Gen-1 Gen-2, Gen-3 HH materials.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
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New Class of Materials: Half-Metallic Ferromagnets
TL;DR: The band structure of Mn-based Heusler alloys of the crystal structure (MgAgAs type) has been calculated with the augmented-spherical-wave method.
Journal ArticleDOI
A local exchange-correlation potential for the spin polarized case: I
U von Barth,L Hedin +1 more
TL;DR: In this article, a spin dependent one-electron potential pertinent to ground state properties is obtained from calculations of the total energy per electron made with a 'bubble' (or random phase) type of dielectric function.
Journal ArticleDOI
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
TL;DR: In this paper, the authors derived crystal orbital Hamilton populations (COHP) diagrams to visualize chemical bonding in solids by means of density-functional electronic structure calculations, where the band structure energy is defined as a sum of orbital pair contributions.