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.

scholarly journals Structural, electronic, and elastic properties of Tetragonal Sr0.5Be0.5TiO3: Ab-initio calculation.

2021 ◽  
Vol 67 (2 Mar-Apr) ◽  
pp. 299
Author(s):  
M. Tedjani
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Local Density ◽  
Partial Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Stability ◽  
First Time ◽  
Linearized Augmented Plane Wave

In this theoretical study, we presents  for the first time, to the best of our knowledge, the structural, electronic and elastic properties of perovskite Sr0.5Be0.5TiO3 type structure (Tetragonal), P4/mmm, space group, 123.using full potential linearized augmented plane wave (FP-LAPW) method on the basis of density functional theory (DFT) integrated in the Wien2k code . The generalized gradient approximation (GGA-PBEsol) and local density approximation has been used for the exchange correlation potential .The electronic properties represented by the band structure (BS) and DOS as well as the (PDOS) partial density of states, allowed to obtain  semiconductor compound, which have been calculated with mBJ approximation. The elastic constants were reported and we verified the stability conditions of our materials elastically. These theoretical results open the way for experimental and other theoretical studies of this compound.

scholarly journals Structural, electronic, optical properties and first-principles calculations of Sr1-xCaxWO4 ceramics

2019 ◽  
Vol 9 (3) ◽  
pp. 199-211
Author(s):  
Mohammed Ait Haddouch ◽  
Youssef Tamraoui ◽  
Fatima-Ezzahra Mirinioui ◽  
Youssef Aharbil ◽  
Hicham Labrim ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Solid State Reaction Method ◽  
Full Potential ◽  
X Ray Diffraction ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave

A series of strontium calcium tungstates Sr1-xCaxWO4 powders with (x = 0; 0.25; 0.5; 0.75 and 1.0) were prepared by solid-state reaction method and analyzed by X-ray diffraction (XRD). All these compositions possess a tetragonal scheelite structure with I41/a space group. Raman active vibrational modes in the range from 20 to 1000 cm-1 of the series Sr1-xCaxWO4 with tetragonal structure exhibit 13 modes in arrangement with the Group theory analysis of structural Raman-active modes. The optical properties were investigated using the diffuse reflectance UV–visible absorbance spectrum. Based on Density Functional Theory (DFT) and using full Potential-linearized Augmented Plane Wave (FP-LAPW) method with the Local Density Approximation and the Generalized Gradient Approximation (GGA), implemented in the Wien2k package, we have investigated electronic and optical properties of all the compositions. The results indicate a decrease in the values of the optical direct bandgap (from 4.29 to 3.87 eV) with the increase of Ca into SrWO4 lattice, which is in good agreement with our experimental results.

Electronic Structure Of (AgSb)xPbn-2xTen

2003 ◽  
Vol 793 ◽  
Author(s):  
Daniel I Bilc ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Two Component System ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Salt Structure ◽  
Linearized Augmented Plane Wave

ABSTRACTComplex quaternary chalcogenides (AgSb)xPbn-2xTen (0<x<n/2) are thought to be narrow band-gap semiconductors which are very good candidates for room and high temperature thermoelectric applications. These systems form in the rock-salt structure similar to the well known two component system PbTe (x=0). In these systems Ag and Sb occupy Pb sites randomly although there is some evidence of short-range order. To gain insights into the electronic structure of these compounds, we have performed electronic structure calculations in AgSbTe2 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spinorbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

2018 ◽  
Vol 32 (11) ◽  
pp. 1850129 ◽  
Author(s):  
Shahram Yalameha ◽  
Aminollah Vaez
Keyword(s):  
Intermetallic Compounds ◽  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Wide Range ◽  
Computational Data ◽  
Linearized Augmented Plane Wave

In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0–1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson’s ratio (NPR). The results were compared with other experimental and computational data.

Structural, Electronic and Elastic Properties of CeTl Intermetallic Compound

2016 ◽  
Vol 28 ◽  
pp. 1-4
Author(s):  
Deepika Shrivastava ◽  
Sankar P. Sanyal
Keyword(s):  
Bulk Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Cscl Type ◽  
Linearized Augmented Plane Wave

The structural, electronic and elastic properties of CeTl with CsCl-type B2 structure have been investigated using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The ground state properties such as lattice constant, bulk modulus and pressure derivative of bulk modulus have been calculated which are in good agreement with available experimental data. The band structure and density of state depict that 4f electrons of Ce element have dominant character in electronic conduction and are responsible for metallic character of CeTl. The charge density plot reveals that the metallic as well as ionic bonding exist between Ce and Tl atoms. The calculated elastic constants indicate that CeTl is mechanically stable in cubic B2 phase and found to be ductile in nature.

Structural, Electronic, and Magnetic Properties of Surfaces, Interfaces, and Superlattices

1985 ◽  
Vol 63 ◽  
Author(s):  
Arthur J. Freeman ◽  
C. L. Fu ◽  
T. Oguchi
Keyword(s):  
Total Energy ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Complex Materials ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Local Density Functional Theory ◽  
Flapw Method ◽  
Linearized Augmented Plane Wave

ABSTRACTAdvances in all-electron local density functional theory approaches to complex materials structure and properties made possible by the implementation of new computational/theoretical algorithms on supercomputers are exemplified in our full potential linearized augmented plane wave (FLAPW) method. In this total energy self-consistent approach, high numerical stability and precision (to 10 in the total energy) have been demonstrated in a study of the relaxation and reconstruction of transition metal surfaces. Here we demonstrate the predictive power of this method for describing the structural, magnetic and electronic properties of several systems (surfaces, overlayers, sandwiches, and superlattices).

scholarly journals Energy-loss Function for Lead

2017 ◽  
Vol 27 (1) ◽  
pp. 65
Author(s):  
Hieu T. Nguyen-Truong ◽  
Tan-Tien Pham ◽  
Nam H. Vu ◽  
Dang H. Ngo ◽  
Hung M. Le
Keyword(s):  
Energy Loss ◽  
Loss Function ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Functional Theory ◽  
Energy Loss Function ◽  
Zero Momentum ◽  
Electron Energy Loss ◽  
Linearized Augmented Plane Wave

We study the energy-loss function for lead in the framework of the time-dependent density functional theory, using the full-potential linearized augmented plane-wave plus local orbitals method. The ab initio calculations are performed in the adiabatic local density approximation. The comparison between the obtained energy-loss function for zero momentum transfer with those from reflection electron energy loss spectroscopy measurements and from first-principles calculations shows good agreement.

Structural and Anisotropic Elastic Properties of Hexagonal YMnO3 in Low Symmetry Determined by First-Principles Calculations

2019 ◽  
Vol 297 ◽  
pp. 120-130 ◽  
Author(s):  
Abdelhakim Chadli ◽  
Mohamed Halit ◽  
Brahim Lagoun ◽  
Ferhat Mohamedi ◽  
Said Maabed ◽  
...  
Keyword(s):  
Density Functional ◽  
Ferromagnetic State ◽  
Hexagonal Structure ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
The Density Functional Theory ◽  
Anisotropic Elastic ◽  
Linearized Augmented Plane Wave

The structural, elastic and anisotropic properties for rare earth manganites compound YMnO3 in ferromagnetic state with hexagonal structure, have been investigated using the ab initio calculations based on the density functional theory, this calculations were based on the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The agreement of the DFT (FP-LAPW) calculations including internal atomic relaxations, with the experimental data is very good. Other relevant quantities such as elastic constants, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocity, and Debye temperature have been calculated and discussed.

Electronic Structure of K2Bi8Se13

2001 ◽  
Vol 691 ◽  
Author(s):  
Daniel I Bilc ◽  
Paul Larson ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Ordered Structures ◽  
Augmented Plane Wave ◽  
Space Group ◽  
Β Phase ◽  
Indirect Band Gap ◽  
Linearized Augmented Plane Wave

ABSTRACTK2Bi8 Se13 belongs to a class of complex Bi-Te-Se systems which show great potential for thermoelectric performance. This compound forms in two distinct phases α-K2Bi8 Se13 (triclinic with space group P-1) and β-K2Bi8 Se13 (monoclinic with space group P 21/m). In the β-phase, there is substantial disorder at four sites in the unit cell, occupied by two K and two Bi atoms. To understand the electronic properties of these two different phases we have carried out band structure calculations within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spin-orbit interaction (SOI) was incorporated using a second variational procedure. The α. phase is found to be a semiconductor with an indirect band gap of 0.47eV. For the β-phase we have chosen two different ordered structures. The system is a semi-metal for one of the structures whereas for the other, it is a narrow gap semiconductor with a gap of 0.38eV in the absence of SOI, but the gap collapses and the system becomes a semimetal with low density of states at the Fermi energy when SOI is included.

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