scholarly journals Thermoelectric performance of p-type half-Heusler alloys ScMSb (M = Ni, Pd, Pt) by ab initio calculations

2018 ◽  
Vol 762 ◽  
pp. 901-905 ◽  
Author(s):  
Maciej J. Winiarski ◽  
Kaja Bilińska ◽  
Kamil Ciesielski ◽  
Dariusz Kaczorowski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heusler Alloys ◽  
Thermoelectric Performance ◽  
P Type

Ab Initio Calculations of New Full Heusler Alloys Rh2ZrX (X = Al, Ga, In, Si, Ge, Sn)

2019 ◽  
Vol 32 (8) ◽  
pp. 2479-2488 ◽  
Author(s):  
Ahmad Asadi Mohammad Abadi ◽  
Ghasem Forozani ◽  
Seyyed Mahdy Baizaee ◽  
Abdolrasoul Gharaati
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heusler Alloys ◽  
Full Heusler ◽  
Full Heusler Alloys

Enhanced Thermoelectric Performance in Hf-Free p-Type (Ti, Zr)CoSb Half-Heusler Alloys

2019 ◽  
Vol 48 (10) ◽  
pp. 6700-6709 ◽  
Author(s):  
Nagendra S. Chauhan ◽  
Sivaiah Bathula ◽  
Bhasker Gahtori ◽  
Yury V. Kolen’ko ◽  
Ajay Dhar
Keyword(s):  
Heusler Alloys ◽  
Thermoelectric Performance ◽  
P Type

scholarly journals Thermoelectric properties of p-type LiZnSb: Assessment of ab initio calculations

2009 ◽  
Vol 105 (6) ◽  
pp. 063701 ◽  
Author(s):  
Eric S. Toberer ◽  
Andrew F. May ◽  
Cidney J. Scanlon ◽  
G. Jeffery Snyder
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermoelectric Properties ◽  
P Type

Ab Initio Study of Magnetic Properties and Phase Diagram of Ni-Mn-Ga Heusler Alloys

2013 ◽  
Vol 738-739 ◽  
pp. 473-477 ◽  
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Qualitative Agreement ◽  
Heusler Alloys ◽  
Structural Disorder ◽  
Exchange Parameters

In this work the magnetic properties (exchange parameters, magnetic moment of non-stoichiometric Ni–Mn–Ga Heusler alloys with structural disorder by the help of ab initio calculations have been performed. Theoretical composition dependences of the total magnetic moment are in qualitative agreement in qualitative agreement with experimental data. Calculations of exchange parameters show that interactions between the Mn atoms in regular positions and Mn atoms in Ni and Ga positions are antiferromagnetic.

STRUCTURE AND MAGNETIC PROPERTIES IN RUTHENIUM-BASED FULL-HEUSLER ALLOYS: AB INITIO CALCULATIONS

2013 ◽  
Vol 27 (30) ◽  
pp. 1350219 ◽  
Author(s):  
S. BAHLOULI ◽  
Z. AARIZOU ◽  
M. ELCHIKH
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nearest Neighbor ◽  
Heusler Alloys ◽  
Full Potential ◽  
Type I ◽  
Type Ii ◽  
Full Heusler ◽  
Full Heusler Alloys

In this paper, we present ab initio calculations within density functional theory (DFT) to investigate structure, electronic and magnetic properties of Ru 2 CrZ ( Z = Si , Ge and Sn ) full-Heusler alloys. We have used the developed full-potential linearized muffin tin orbitals (FP-LMTO) based on the local spin density approximation (LSDA) with the PLane Wave expansion (PLW). In particular, we found that these Ruthenium-based Heusler alloys have the antiferromagnetic (AFM) type II as ground state. Then, we studied and discussed the magnetic properties belonging to our different magnetic structures: AFM type II, AFM type I and ferromagnetic (FM) phase. We also found that Ru 2 CrSi and Ru 2 CrGe exhibit a semiconducting behavior whereas Ru 2 CrSn has a semimetallic-like behavior as it is experimentally found. We made an estimation of Néel temperatures (T N ) in the framework of the mean-field theory and used the energy differences approach to deduce the relevant short-range nearest-neighbor (J1) and next-nearest-neighbor (J2) interactions. The calculated T N are somewhat overestimated to the available experimental ones.

Thermoelectric performance of nanostructured p-type Zr0.5Hf0.5Co0.4Rh0.6Sb1−xSnx half-Heusler alloys

2013 ◽  
Vol 202 ◽  
pp. 70-76 ◽  
Author(s):  
Pramathesh Maji ◽  
Julien P.A. Makongo ◽  
Xiaoyuan Zhou ◽  
Hang Chi ◽  
Ctirad Uher ◽  
...  
Keyword(s):  
Heusler Alloys ◽  
Thermoelectric Performance ◽  
P Type

Theoretical insight of stabilities and optoelectronic features of Ru-based Heusler alloys: Ab-initio calculations

2021 ◽  
Vol 28 ◽  
pp. e00573
Author(s):  
A. Guezmir ◽  
H. Rached ◽  
A. Bentouaf ◽  
M. Caid ◽  
N. Benkhettou ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heusler Alloys ◽  
Theoretical Insight
Sign in / Sign up

Export Citation Format

Share Document