First Principles Calculation of Residual Resistivity

ABSTRACTThe list of physical properties which are important in the design of materials and which are routinely calculated from first principles within the local density approximation to density functional theory is continually growing. In this paper we discuss the application of multiple scattering theory to the calculation of the residual resistivity of disordered alloys. Progress has been made on two fronts. First, the coherent potential approximation for the resistivity, which sums to all orders a limited set of multiple scattering diagrams, has given resistivities in agreement with experiment for alloys where the site occupation is roughly random. Second, the linearized KKR was used to evaluate the Kubo formula for several large configurations of atoms and obtain the resistivity with all multiple scattering paths included. This method is not limited to random alloys, but can be applied to short range ordered and amorphous alloys provided the resistivity is high enough to limit the mean free path to a single unit cell.

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Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

Crystals ◽

10.3390/cryst9020104 ◽

2019 ◽

Vol 9 (2) ◽

pp. 104 ◽

Cited By ~ 2

Author(s):

Dong Chen ◽

Jiwei Geng ◽

Yi Wu ◽

Mingliang Wang ◽

Cunjuan Xia

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Density Functional ◽

Local Density ◽

First Principles Calculation ◽

Generalized Gradient ◽

Functional Theory ◽

Debye Temperatures ◽

Experimental Parameters ◽

Experimental Values

The effects of refractory metals on physical and thermodynamic properties of X3Ir (X = Ti, V, Cr, Nb and Mo) compounds were investigated using local density approximation (LDA) and generalized gradient approximation (GGA) methods within the first-principles calculations based on density functional theory. The optimized lattice parameters were both in good compliance with the experimental parameters. The GGA method could achieve an improved structural optimization compared to the LDA method, and thus was utilized to predict the elastic, thermodynamic and electronic properties of X3Ir (X = Ti, V, Cr, Nb and Mo) compounds. The calculated mechanical properties (i.e., elastic constants, elastic moduli and elastic anisotropic behaviors) were rationalized and discussed in these intermetallics. For instance, the derived bulk moduli exhibited the sequence of Ti3Ir < Nb3Ir < V3Ir < Cr3Ir < Mo3Ir. This behavior was discussed in terms of the volume of unit cell and electron density. Furthermore, Debye temperatures were derived and were found to show good consistency with the experimental values, indicating the precision of our calculations. Finally, the electronic structures were analyzed to explain the ductile essences in the iridium compounds.

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Strain Conditions for the Inverse Heusler Type Fully Compensated Spin-Gapless Semiconductor Ti2MnAl: A First-Principles Study

Materials ◽

10.3390/ma11112091 ◽

2018 ◽

Vol 11 (11) ◽

pp. 2091 ◽

Cited By ~ 13

Author(s):

Tie Yang ◽

Liyu Hao ◽

Rabah Khenata ◽

Xiaotian Wang

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Density Functional ◽

Theoretical Study ◽

Debye Model ◽

Pressure Effects ◽

First Principles Calculation ◽

Strain Condition ◽

Functional Theory ◽

Future Work

In this work, we systematically studied the structural, electronic, magnetic, mechanical and thermodynamic properties of the fully compensated spin-gapless inverse Heusler Ti2MnAl compound under pressure strain condition by applying the first-principles calculation based on density functional theory and the quasi-harmonic Debye model. The obtained structural, electronic and magnetic behaviors without pressure are well consistent with previous studies. It is found that the spin-gapless characteristic is destroyed at 20 GPa and then restored with further increase in pressure. While, the fully compensated ferromagnetism shows a better resistance against the pressure up to 30 GPa and then becomes to non-magnetism at higher pressure. Tetragonal distortion has also been investigated and it is found the spin-gapless property is only destroyed when c/a is less than 1 at 95% volume. Three independent elastic constants and various moduli have been calculated and they all show increasing tendency with pressure increase. Additionally, the pressure effects on the thermodynamic properties under different temperature have been studied, including the normalized volume, thermal expansion coefficient, heat capacity at constant volume, Grüneisen constant and Debye temperature. Overall, this theoretical study presents a detailed analysis of the physical properties’ variation under strain condition from different aspects on Ti2MnAl and, thus, can provide a helpful reference for the future work and even inspire some new studies and lead to some insight on the application of this material.

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Thermodynamic Properties of CaSiO3 Perovskite at High Pressure and High Temperature

Zeitschrift für Naturforschung A ◽

10.1515/zna-2009-5-615 ◽

2009 ◽

Vol 64 (5-6) ◽

pp. 399-404 ◽

Cited By ~ 1

Author(s):

Zi-Jiang Liu ◽

Xiao-Ming Tan ◽

Yuan Guo ◽

Xiao-Ping Zheng ◽

Wen-Zhao Wu

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Density Functional ◽

High Pressures ◽

Local Density ◽

Harmonic Approximation ◽

Debye Model ◽

Functional Theory ◽

Casio3 Perovskite ◽

First Time

The thermodynamic properties of tetragonal CaSiO3 perovskite are predicted at high pressures and temperatures using the Debye model for the first time. This model combines the ab initio calculations within local density approximation using pseudopotentials and a plane wave basis in the framework of density functional theory, and it takes into account the phononic effects within the quasi-harmonic approximation. It is found that the calculated equation of state is in excellent agreement with the observed values at ambient condition. Based on the first-principles study and the Debye model, the thermal properties including the Debye temperature, the heat capacity, the thermal expansion and the entropy are obtained in the whole pressure range from 0 to 150 GPa and temperature range from 0 to 2000 K.

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Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

Scientific Research Journal ◽

10.24191/srj.v16i2.6359 ◽

2019 ◽

Vol 16 (2) ◽

pp. 77 ◽

Cited By ~ 1

Author(s):

Muhammad Zamir Mohyedin ◽

Afiq Radzwan ◽

Mohammad Fariz Mohamad Taib ◽

Rosnah Zakaria ◽

Nor Kartini Jaafar ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Computer Code ◽

First Principles Calculation ◽

Generalized Gradient ◽

Exchange Correlation ◽

Percentage Difference ◽

Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

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Corrigendum: First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2015.09.029 ◽

2016 ◽

Vol 83 ◽

pp. 511

Author(s):

Sherif A. Tawfik ◽

S.M. El-Sheikh ◽

N.M. Salem

Keyword(s):

Density Functional Theory ◽

Field Emission ◽

First Principles ◽

Density Functional ◽

Time Dependent ◽

First Principles Calculation ◽

Functional Theory ◽

Simplified Approach ◽

Dependent Density

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First-Principles Determination of the Polarizabilities of Carbon Tubules as a Function of Length

MRS Proceedings ◽

10.1557/proc-349-241 ◽

1994 ◽

Vol 349 ◽

Cited By ~ 2

Author(s):

Andrew A. Quong ◽

Mark R. Pederson

Keyword(s):

First Principles ◽

Density Functional ◽

Valence Electron ◽

Local Density ◽

Density Approximation ◽

Functional Theory ◽

Size Dependent ◽

The Density Functional Theory ◽

Linear And Nonlinear

ABSTRACTWe use the local-density-approximation to the density-functional theory to determine the axial polarizabilities of fullerene tubules as a function of length and winding topologies. Specifically, we present linear polarizabilities for tubules of composition C12H24, C36H24, C40H20 and C60H24. The size-dependent variation in the dipole-coupled gaps between pairs of occupied and unoccupied levels leads to enhancements in the polarizability per valence electron as the length of the tubule increases. The results are compared to recent densityfunctional based calculations of the linear and nonlinear polarizabilities for fullerene and benzene molecules.

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THERMODYNAMIC PROPERTIES OF MgSiO3 POST-PEROVSKITE

Modern Physics Letters B ◽

10.1142/s0217984910022391 ◽

2010 ◽

Vol 24 (03) ◽

pp. 315-324

Author(s):

ZI-JIANG LIU ◽

XIAO-WEI SUN ◽

CAI-RONG ZHANG ◽

LI-NA TIAN ◽

YUAN GUO

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Density Functional ◽

High Pressures ◽

Local Density ◽

Harmonic Approximation ◽

Debye Model ◽

Functional Theory ◽

High Pressures And Temperatures ◽

First Time

The thermodynamic properties of MgSiO 3 post-perovskite are predicted at high pressures and temperatures using the Debye model for the first time. This model combines with ab initio calculations within local density approximation using pseudopotentials and a plane wave basis in the framework of density functional theory, and it takes into account the phononic effects within the quasi-harmonic approximation. It is found that the calculated equation of state of MgSiO 3 post-perovskite is in excellent agreement with the latest observed values. Based on the first-principles study and the Debye model, the thermal properties including the Debye temperature, the heat capacity, the thermal expansion, and the entropy are obtained in the whole pressure range from 0 to 150 GPa and temperature range from 0 to 2000 K.

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THEORETICAL INVESTIGATION OF THE ELASTIC PROPERTIES AND LATTICE DYNAMICS OF THE MgSxSe1-x ALLOY

Modern Physics Letters B ◽

10.1142/s0217984907012621 ◽

2007 ◽

Vol 21 (05) ◽

pp. 249-259 ◽

Cited By ~ 9

Author(s):

K. BOUAMAMA ◽

P. DJEMIA

Keyword(s):

Elastic Properties ◽

First Principles ◽

Lattice Dynamics ◽

Density Functional ◽

Local Density ◽

Lattice Parameter ◽

First Principles Calculations ◽

Virtual Crystal Approximation ◽

Functional Theory ◽

Density Functional Perturbation Theory

Structural and elastic properties as well as lattice dynamics of ternary MgS x Se 1-x alloy have been studied using first-principles calculations. These are done using density functional theory (DFT) and density functional perturbation theory (DFPT) within the local density approximation (LDA) and employing the virtual-crystal approximation (VCA). We found that the lattice parameter, the elastic constants and the phonon frequencies follow a quadratic law in x.

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FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF LuPd2Si2

International Journal of Modern Physics B ◽

10.1142/s0217979209054466 ◽

2009 ◽

Vol 23 (32) ◽

pp. 5929-5934 ◽

Cited By ~ 1

Author(s):

T. JEONG

Keyword(s):

Band Structure ◽

First Principles ◽

Density Functional ◽

Electronic Band Structure ◽

Local Density ◽

Spin Orbit Coupling ◽

Electronic Band ◽

Functional Theory ◽

The Density Functional Theory ◽

Structure Scheme

The electronic band structure of LuPd 2 Si 2 was studied based on the density functional theory within local density approximation and fully relativistic schemes. The Lu 4f states are completely filled and have flat bands around -5.0 eV. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

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First-principles Calculations of Energetic Properties of Vacancies, Mn-atomic Defects in CdTe

MRS Proceedings ◽

10.1557/proc-0959-m17-01 ◽

2006 ◽

Vol 959 ◽

Author(s):

Ghouti Merad ◽

Benali Rerbal ◽

Hafid Aourag ◽

Joël Cibert

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Density Approximation ◽

First Principles Calculations ◽

Functional Theory ◽

Energetic Properties ◽

Atomistic Modelling ◽

Atomic Type

ABSTRACTAn atomistic modelling based on density functional theory within the framework of the local density approximation is used to show the trends in the energetic properties of single and double defects in CdTe semiconductor, without phase transformation. A systematic study of vacancies, Mn substituting Cd atoms in a supercell structure consisting of 16-atoms is presented. The changes of structural properties and lattice parameters due to the addition of Mn-atomic type defects in CdTe matrix are compared, and the number of vacancies is also determined from the total energy calculations.

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