scholarly journals Relativistic density functional theory in the full potential linear muffin tin orbital method

2020 ◽  
Author(s):  
Daniel Adam Rehn ◽  
Torbjorn Bjorkman ◽  
Ann Elisabet Wills ◽  
John Michael Wills
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Orbital Method ◽  
Full Potential ◽  
Functional Theory ◽  
Linear Muffin Tin Orbital

Mechanical properties and variation in SOC going from La to Nd in intermetallic RIn3 and RSn3 (R = La, Ce, Pr, Nd)

RSC Advances ◽  
2015 ◽  
Vol 5 (49) ◽  
pp. 39416-39423 ◽  
Author(s):  
M. Shafiq ◽  
Iftikhar Ahmad ◽  
S. Jalali-Asadabadi
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Rare Earth ◽  
Density Functional ◽  
Plane Waves ◽  
Orbital Method ◽  
Full Potential ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Theory Framework

The cubic rare-earth intermetallics RIn3 and RSn3 (R = La, Ce, Pr, Nd) have been investigated using the full potential linearized augmented plane waves plus local orbital method in the density functional theory framework.

Density Functional Theory Approach for Muon Sites Estimation in Mn3Sn

2021 ◽  
Vol 1028 ◽  
pp. 199-203
Author(s):  
Fiqhri Heda Murdaka ◽  
Edi Suprayoga ◽  
Abdul Muizz Pradipto ◽  
Kohji Nakamura ◽  
Agustinus Agung Nugroho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Theory Approach ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electrostatic Potential Calculation ◽  
A Site ◽  
Linearized Augmented Plane Wave

We report the estimation of muon sites inside Mn3Sn using density functional theory based on the full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that the Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) functional is closer to the experimental structure compared to the von Barth-Hedin Local Density Approximation (LDA)-optimized geometry. The PBE GGA is therefore subsequently used in FLAPW post-calculation for the electrostatic potential calculation to find the local minima position as a guiding strategy for estimating the muon site. Our result reveals at least two muon sites of which one is placed at the center between two Mn-Sn triangular layers (A site) and the other at the trigonal prismatic site of Sn atom (B site). The total energy of Mn3Sn system in the presence of muon at A site or B site are compared and we find that A site is a more favorable site for muon to stop.

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

2014 ◽  
Vol 26 (36) ◽  
pp. 363202 ◽  
Author(s):  
Andris Gulans ◽  
Stefan Kontur ◽  
Christian Meisenbichler ◽  
Dmitrii Nabok ◽  
Pasquale Pavone ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Full Potential ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Electronic Structure of Native Point Defects in Zngep2

2003 ◽  
Vol 799 ◽  
Author(s):  
Xiaoshu Jiang ◽  
M. S. Miao ◽  
Walter R. L. Lambrecht
Keyword(s):  
Point Defects ◽  
Density Functional ◽  
Chemical Potential ◽  
Local Density ◽  
High Energy ◽  
Orbital Method ◽  
Full Potential ◽  
Epr Spectrum ◽  
Functional Theory ◽  
Native Point Defects

ABSTRACTFirst-principles calculations are presented for various native point defects in ZnGeP2 us-ing a full-potential linearized muffin-tin orbital method in the local density approximation to density functional theory. Under Zn-poor conditions, the lowest Gibbs energy defects are found to be the Gezn antisite and Vzn. The Vae is found to have high energy of formation under any chemical potential conditions and is unstable towards formation of a Vzn and ZnGe pair. It is shown that the V−Zn cannot account for the ALI EPR spectrum commonly associated with this vacancy and an alternative model consisting of a Vzn – GeZn – Vzn is tentatively proposed.

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