Table 5 Magnetic Moments (\(\mu _B\)) of Atoms in TiMnCrZ and NiMnCrZ (\(Z =\) Sb, Sn) Alloys using Different Functionals.

From: DFT-based exploration of XMnCrZ (X = Ni, Ti; Z = Sn, Sb) quaternary heusler alloys for structural and multifunctional properties

 

NiMnCrSn

NiMnCrSb

TiMnCrSn

TiMnCrSb

 

PBE

PBE0

DFT+U

SCAN

PBE

PBE0

DFT+U

SCAN

PBE

PBE0

DFT+U

SCAN

PBE

PBE0

DFT+U

SCAN

\(\mu _{\text {Ti/Ni}}\)

0.176

0.166

0.003

0.415

0.067

0.077

0.046

0.163

\(-\)0.474

\(-\)0.473

\(-\)0.861

\(-\)0.612

\(-\)0.712

\(-\)0.384

\(-\)0.384

\(-\)0.854

\(\mu _{\text {Mn}}\)

3.46

3.26

3.806

3.706

\(-\)2.472

\(-\)2.473

\(-\)3.402

\(-\)3.139

1.114

1.132

1.665

0.854

1.398

0.985

0.985

0.458

\(\mu _{\text {Cr}}\)

\(-\)2.675

\(-\)2.44

\(-\)3.118

\(-\)2.867

2.757

2.757

3.294

2.967

2.11

2.102

2.407

2.628

1.522

1.3

1.312

1.514

\(\mu _{\text {Sn/Sb}}\)

0.019

0.018

0.027

0.034

0.0016

0.0016

0.003

\(-\)0.008

\(-\)0.034

\(-\)0.032

\(-\)0.078

\(-\)0.039

\(-\)0.065

\(-\)0.024

\(-\)0.026

\(-\)0.015

\(\mu _{\text {int}}\)

\(-\)0.078

\(-\)0.096

\(-\)0.206

0

0.281

0.283

0.385

0

0.234

0.233

\(-\)0.064

0

\(-\)0.142

0.1191

0.121

0

\(\mu _{\text {total}}\)

0.902

0.908

0.442

1.15

0.628

0.627

0.326

0.56

2.962

2.961

3.068

2.99

2

1.996

1.997

1.97