First principles local pseudopotential for silver: Towards orbital-free density-functional theory for transition metals

2005 ◽  
Vol 122 (18) ◽  
pp. 184108 ◽  
Author(s):  
Baojing Zhou ◽  
Emily A. Carter
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Orbital Free

Site Preference and Elastic Properties of 3d Transition Metals Alloying Addition in Ductility YAg Alloys

2012 ◽  
Vol 535-537 ◽  
pp. 1000-1004
Author(s):  
Yu Rong Wu ◽  
Wang Yu Hu ◽  
Long Shan Xu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Elastic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Alloying Elements ◽  
Site Preference ◽  
Functional Theory

First-principles supercell calculations based on density functional theory were performed to study the site preference behavior and elastic properties of 3d (Ti-Cu) transition-metal elements in B2 ductility YAg alloy. It is found that Ti occupies the Y sublattice, while V, Cr, Co, Fe, Ni and Cu tend to substitute for Ag site. All alloying elements can decrease the lattice parameters of Y8Ag8, among which Y7Ag8Ti shows the largest change. Furthermore, the calculated elastic constants show that Cr, Fe, Co and Cu can improve the ductility of YAg alloy, and Y8Ag7Fe presents the most ductility among these alloy, while Ti and Ni alloying elements reduce the ductility of YAg alloy, especially, V transforms ductile into brittle for YAg alloy. In addition, both V and Ni can increase the hardness of YAg alloy, and Y8Ag7V is harder than Y8Ag7Ni.

EFFECTS OF 4D TRANSITION METALS ON NIAL BONDS CHARACTERS FROM FIRST PRINCIPLES

2010 ◽  
Vol 24 (15n16) ◽  
pp. 2743-2748 ◽  
Author(s):  
JIA-XIANG SHANG ◽  
TAN-BO YU ◽  
XIAN-XIANG YU
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
First Principles ◽  
Density Functional ◽  
Site Occupancy ◽  
Alloying Element ◽  
Reaction Energy ◽  
Functional Theory ◽  
Overlap Population ◽  
Formation Energies

We study systematically the site occupancy and effects of alloying element on NiAl bonds character of 4d transition metals by first-principles method based on density functional theory. The impurity formation energies of 4d TM of NiAl in Al -site and Ni -site are calculated. Y , Zr , Nb , Cd prefer to occupy the Al -site, whereas Mo , Tc , Ru , Rh , Pd , Ag prefers to occupy Ni - si te. Crystal distortion and the overlap population between the alloying element and its first-neighboring atoms and are also calculated. The result shows that the substituting Al -site the elements Y , Zr , Nb , Cd interact with its first-neighboring Ni atom by anti-bonding. The total covalent ratio is decreased by theses elements which may improve ductility of NiAl . For Ni -site elements, the interaction between the alloying element Mo ( Tc , Ru , Rh , Pd , and Ag ) with its first-neighboring atoms Al also shows decrease in covalent. Site occupation of 4d transition metals are also discussed by the reaction energy for formation Ni 2 TiX and X bulk phase.

Site Preference and Elastic Properties of 5d Transition Metals in Ductility YAg Alloys

2012 ◽  
Vol 472-475 ◽  
pp. 1397-1401
Author(s):  
Yu Rong Wu ◽  
Wang Yu Hu ◽  
Long Shan Xu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Elastic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Site Preference ◽  
Alloying Element ◽  
Functional Theory

First-principles supercell calculations, which are based on density functional theory, were performed to study the site preference behavior and elastic properties of 5d (Hf-Au) transition-metal elements in B2 ductility YAg alloy. It is found that all alloying elements Hf, Ta, W, Re, Os, Ir, Pt and Au occupy the Y sub-lattice. Micro-alloying transition metals W, Re, Os, Ir and Pt decrease the lattice parameters of Y8Ag8 except Hf, Ta and Au, among which Y8Ag7Hf shows the largest variance. Furthermore, the calculated elastic constants show that Hf, Ta, W, Re, Os, Pt and Au improve the ductility of YAg alloy, and Y8Ag7Hf presents the most ductility among these alloy, while Ir transforms ductile into brittle for YAg alloy. In addition, Os alloying element increases the hardness of YAg alloy.

Oxidation of NO on Pt/M (M = Pt, Co, Fe, Mn): a first-principles density functional theory study

2015 ◽  
Vol 5 (2) ◽  
pp. 882-886 ◽  
Author(s):  
Ryan Lacdao Arevalo ◽  
Kohei Oka ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai ◽  
Hiroyoshi Maekawa ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
First Principles ◽  
Density Functional ◽  
No Oxidation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Oxidation Of No

Pt overlayer on 3d transition metals show promising properties for NO oxidation.

The Damping Term, from First Principles

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Spin Dynamics ◽  
Damping Term ◽  
Functional Theory ◽  
Basic Principles ◽  
Sham Equation ◽  
Damping Parameter ◽  
Simulation Cell

In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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