First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

The effects of pressure on the structural and elastic properties of Be12Ti were investigated by the generalized gradient approximation (GGA) with a Perdew–Burke–Ernzerhof (PBE) exchange-correlation function using density-functional theory.

Download Full-text

THERMAL PROPERTIES OF THE XB2(X = Ag, Au) COMPOUNDS: A FIRST-PRINCIPLES STUDY

International Journal of Modern Physics B ◽

10.1142/s021797921350046x ◽

2013 ◽

Vol 27 (12) ◽

pp. 1350046

Author(s):

HAVVA BOGAZ OZISIK ◽

KEMAL COLAKOGLU ◽

ENGIN DELIGOZ

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Debye Model ◽

First Principles Calculations ◽

Correlation Effects ◽

Generalized Gradient ◽

Functional Theory ◽

Exchange Correlation ◽

Generalized Gradient Approximation

The thermodynamic properties of AgB 2 and AuB 2 compounds in AlB 2 and OsB 2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) potentials within the generalized gradient approximation (GGA) for modeling exchange-correlation effects, respectively. Specifically, using the quasi-harmonic Debye model, the effects of pressure and temperature, up to 100 GPa and 1400 K, on the bulk modulus, Debye temperature, thermal expansion, heat capacity and the Grüneisen parameter are calculated successfully and trends are discussed.

Download Full-text

Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study

RSC Advances ◽

10.1039/c5ra12897h ◽

2015 ◽

Vol 5 (115) ◽

pp. 95353-95359 ◽

Cited By ~ 23

Author(s):

D. P. Rai ◽

A. Shankar ◽

Sandeep Sandeep ◽

M. P. Ghimire ◽

R. Khenata ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

First Principles Study

A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn.

Download Full-text

Barrier to Migration of the Intrinsic Defects in Silicon in Different Charged System Using First-principles Calculations

MRS Proceedings ◽

10.1557/proc-864-e9.17 ◽

2005 ◽

Vol 864 ◽

Cited By ~ 1

Author(s):

Jinyu Zhang

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Generalized Gradient ◽

Functional Theory ◽

Diffusion Behavior ◽

Generalized Gradient Approximation ◽

Charged System ◽

And Diffusion

AbstractUsing density functional theory (DFT) calculations within the generalized gradient approximation (GGA), we have investigated the structure, energies and diffusion behavior of Si defects including interstitial, vacancy, FFCD and divacancy in various charged states.

Download Full-text

Structural Stability and Chemical Bonding of TiN: Ab Initio Study

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1047.41 ◽

2014 ◽

Vol 1047 ◽

pp. 41-44

Author(s):

Mamta Chauhan ◽

Dinesh Chandra Gupta ◽

Idris Hamid Bhat

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

High Pressure ◽

Density Functional ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

B2 Phase ◽

Pseudo Potential ◽

Electronic Behavior

We have performed ab-initio calculations to investigate the structural and electronic behavior of TiN in the stable B1 and high pressure B2 phases using pseudo-potential plane wave approach within the framework of density functional theory. The calculated results show agreement with the experimental data. The present electronic behavior, determined by total energy calculations with generalized gradient approximation for exchange and correlation interactions, is observed to be similar in both B1 and B2 phases showing metallic, covalent as well as ionic bonding of TiN. The investigations in B2 phase need validation experimentally as well as theoretically.

Download Full-text

Implementasi Penggunaan Software PHASE/0 Mengukur Struktur Elektronik Monolayer pada Graphene Menggunakan Metode Density Functional Theory

INOVTEK Polbeng - Seri Informatika ◽

10.35314/isi.v2i1.113 ◽

2017 ◽

Vol 2 (1) ◽

pp. 26

Author(s):

Diah Angraina Fitri

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Graphene Layer ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

Phase 0

Intisari – Graphene adalah material yang terdiri dari atom-atom Carbon. Graphene sangat menarik untuk dibahas terkait pada pemanfaatan dalam bidang semikonduktor. Dalam penelitian ini, diamati struktur elektronik pada struktur kristal layer tunggal / monolayer pada graphene menggunakan perhitungan first-principles berbasis metode density functional theory (DFT) dengan menggunakan software PHASE/0. Dan juga menggunakan Generalized Gradient Approximation (GGA). Dalam penelitian ini, didapatkan bahwa struktur kristal satu layer / monolayer dari graphene tidak memiliki sifat celah pita energi (no bandgap). Sifat ini sangat berguna dalam aplikasi perangkat material dalam menyimpan energi. Kata Kunci – struktru elektronik, Graphene layer tunggal, Density Functional Theory (DFT), PHASE/0

Download Full-text

Dissociative and Associative Attachment of CO, N2, and NO to Iron Clusters Fe4, Fe4–, and Fe4+

Computing Letters ◽

10.1163/157404005776611385 ◽

2005 ◽

Vol 1 (4) ◽

pp. 220-229 ◽

Cited By ~ 1

Author(s):

G. L. Gutsev ◽

M. D. Mochena ◽

C. W. Bauschlicher

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Strong Dependence ◽

Generalized Gradient ◽

Functional Theory ◽

Iron Clusters ◽

Exchange Correlation ◽

Generalized Gradient Approximation ◽

Charged Ions ◽

Positively Charged

The lowest energy states of NFe4N, NFe4O, F e4N2, Fe4NO, and CFe4O, along with their singly negatively and positively charged ions, are optimized using density functional theory with generalized gradient approximation for the exchange-correlation functional (DFT-GGA). It is found that NO attaches dissociatively, independent of the charge on the Fe4 cluster, while N2 attaches dissociatively to Fe4 and Fe4–, but associatively to Fe4 +. CO attaches associatively independent of the cluster charge. The results of these computations, along with the results of previous calculations, are used for evaluating the energetics of Fe4A+B→Fe4C +D, where A, B, C, and D are C, O, N, their dimers, or NCO. A strong dependence on the order of attachment of reagents to the Fe4 cluster is observed. For example, the Fe4CO+O2→Fe4O+CO2 is highly exothermic (-4.48 eV), while the complimentary reaction Fe4O2+ CO → Fe4O+CO2 is endothermic (+0.43 eV).

Download Full-text

A computational study of high pressure polymorphic transformations in monazite-type LaPO4

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05587k ◽

2018 ◽

Vol 20 (11) ◽

pp. 7621-7634 ◽

Cited By ~ 3

Author(s):

P. S. Ghosh ◽

K. Ali ◽

A. Arya

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Density Functional ◽

Computational Study ◽

Polymorphic Transformations ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation

Polymorphic transformations in LaPO4 are investigated as a function of pressure using density functional theory (DFT) based calculations under the generalized gradient approximation.

Download Full-text

First-Principles Study on Positron States at Li-Adsorbed Al(100) Surfaces: Effect of Electron-Positron Correlation

Defect and Diffusion Forum ◽

10.4028/www.scientific.net/ddf.373.46 ◽

2017 ◽

Vol 373 ◽

pp. 46-49 ◽

Cited By ~ 1

Author(s):

Satoshi Hagiwara ◽

Yasumitsu Suzuki ◽

Kazuyuki Watanabe

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Generalized Gradient ◽

Local Electron ◽

Functional Theory ◽

Positron States ◽

Generalized Gradient Approximation ◽

Electron Positron ◽

Two Component

We investigated positron states at Li-adsorbed Al(100) surfaces using \textit{ab-initio} two-component density functional theory. The results thus obtained by using semi-local electron-positron (e-p) correlation functionals with the generalized gradient approximation well reproduce the experimental results, showing that reliable e-p correlation functionals are needed to properly describe the various properties of positron surface state.

Download Full-text

First Principles Calculations of Magnetic Properties of LaMnO3 and La2/3 Al1/3 MnO3 Perovskite Manganites

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.754-755.766 ◽

2015 ◽

Vol 754-755 ◽

pp. 766-769

Author(s):

A. Chik ◽

S. Saad ◽

F. Che Pa ◽

C.K. Yeoh ◽

R.M. Zaki

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

Magnetic Moments ◽

Perovskite Manganites ◽

First Principles Calculations ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation

The magnetic properties of the perovskite manganites LaMnO3(LMO) and La2/3Al1/3MnO3(LAMO) was presented. The calculations were made within density functional theory and generalized-gradient approximation (GGA) exchange correlations energy. It was found that LAMO exhibit magnetic properties and stabilizes in antiferromagnetic structure. However cell magnetization and magnetic moments reduce with inclusion of Al dopant.

Download Full-text

FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SrLiSb UNDER HIGH PRESSURE

International Journal of Modern Physics B ◽

10.1142/s0217979212501512 ◽

2012 ◽

Vol 26 (29) ◽

pp. 1250151

Author(s):

Z. H. YU ◽

C. Y. LI ◽

H. Z. LIU

Keyword(s):

High Pressure ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Geometry Optimization ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

Electronic Phase ◽

Structural And Electronic Properties

Using the first-principles plane wave pseudopotential method, the structural and electronic properties of intermetallic compound SrLiSb have been studied within generalized gradient approximation in the frame of density functional theory. The calculations of lattice parameters are in well agreement with the available experimental data. The geometry optimization results indicated the compressibility of SrLiSb is anisotropic under high pressure. The energy band structure and density of states of SrLiSb were also calculated, indicating that SrLiSb has an electronic phase transition from direct-gap semiconductor to indirect-gap semiconductor at approximate 8 GPa.

Download Full-text