Doping anatase TiO2 with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study

We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and density functional theory with the HSE06 hybrid functional.

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Electronic and magnetic properties of a black phosphorene/Tl2S heterostructure with transition metal atom intercalation: a first-principles study

RSC Advances ◽

10.1039/c9ra03547h ◽

2019 ◽

Vol 9 (34) ◽

pp. 19418-19428

Author(s):

Yusheng Wang ◽

Xiaoyan Song ◽

Nahong Song ◽

Tianjie Zhang ◽

Xiaohui Yang ◽

...

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Black Phosphorene

Using density functional theory calculations, the structural, electronic and magnetic properties of a black phosphorene/Tl2S heterostructure (BP/Tl2S) and the BP/Tl2S intercalated with transition metal atoms (TMs) have been detailed investigated.

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Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

Physical Review B ◽

10.1103/physrevb.43.6865 ◽

1991 ◽

Vol 43 (9) ◽

pp. 6865-6872 ◽

Cited By ~ 33

Author(s):

Frank W. Kutzler ◽

G. S. Painter

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms

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A DENSITY-FUNCTIONAL-THEORY STUDY OF MAGNETIC ANISOTROPIES OF ONE-DIMENSIONAL Ni CHAINS AND MAGNETISM OF 3D TRANSITION METALS ON Au(110)-(1 × 2) SURFACE

Surface Review and Letters ◽

10.1142/s0218625x08011913 ◽

2008 ◽

Vol 15 (05) ◽

pp. 567-579 ◽

Cited By ~ 1

Author(s):

WEI FAN ◽

XIN-GAO GONG

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Direction Parallel ◽

Metal Atoms ◽

Transition Metal Atoms ◽

The Density Functional Theory ◽

Atomic Chains ◽

Supported Ni

Based on the Density Functional Theory (DFT) with noncollinear-magnetism formulations, we have calculated the magnetism of single 3d transition-metal atoms and the magnetic anisotropies of supported Ni chains on the Au(110)-(1 × 2) surface. Our results for single absorbed 3d transition-metal atoms show that the surface relaxations enhance the orbital moments of left-end elements (Ti, V) and quenches the orbital moments of right-end elements (Fe, Co, Ni) on the Au(110)-(1 × 2) surface. The magnetic anisotropies of Ni atomic chains on the surface are closely related to orbital quenching. The easy magnetized axes change from the direction parallel to the chains to the direction perpendicular to the Ni chains when they absorb on the surface.

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Density functional theory study on the transition metal atoms encapsulated C20 cage clusters

Materials Research Express ◽

10.1088/2053-1591/aacc89 ◽

2018 ◽

Vol 5 (6) ◽

pp. 065605 ◽

Cited By ~ 12

Author(s):

Zhen Zhao ◽

Zhi Li ◽

Qi Wang

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms ◽

C20 Cage

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Density functional theory investigation of the VIIIB transition metal atoms deposited on (5,5) single-walled carbon nanotubes

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2013.01.019 ◽

2013 ◽

Vol 49 ◽

pp. 61-67 ◽

Cited By ~ 30

Author(s):

Chanukorn Tabtimsai ◽

Vithaya Ruangpornvisuti ◽

Banchob Wanno

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Theory ◽

Single Walled Carbon ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Walled Carbon Nanotubes

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Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

The Journal of Chemical Physics ◽

10.1063/1.3300129 ◽

2010 ◽

Vol 132 (4) ◽

pp. 044314 ◽

Cited By ~ 33

Author(s):

J. I. Martínez ◽

J. M. García-Lastra ◽

M. J. López ◽

J. A. Alonso

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Time Dependent ◽

Many Body ◽

Functional Theory ◽

Ultraviolet Spectra ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Dependent Density

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Influence of Magnetism on Interaction Energy between 3d Impurities and Hydrogen in Palladium Crystal in the Presence of Vacancies

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.152-153.19 ◽

2009 ◽

Vol 152-153 ◽

pp. 19-24

Author(s):

Leyla E. Isaeva ◽

D.I. Bazhanov ◽

S.S. Kulkov ◽

S.E. Kulkova ◽

Igor A. Abrikosov

Keyword(s):

Interaction Energy ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Binding Properties ◽

Functional Theory ◽

Metal Interaction ◽

Metal Atoms ◽

Transition Metal Atoms ◽

3D Impurities

In this paper we have studied from first-principles the effect of magnetism on the hydrogen-metal interaction and the binding properties of palladium with 3d-alloying atoms in the presence of vacancies induced during hydrogenation process. Our first-principles calculations were carried out by means of state of the art ab-initio method based on density functional theory and all-electron PAW-potentials. We have analyzed the changes of the atomic and electronic structures of palladium crystal induced by the presence of substitutional 3d-alloying atoms, interstitial hydrogen and structural defect (palladium vacancy). The obtained results have shown that magnetism can strongly affect the hydrogen-metal interaction in palladium based alloys. We have also demonstrated that the presence of vacancies in the palladium matrix can alter the interaction energy between hydrogen and alloying transition metal atoms.

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Spin-orbit coupling constants of transition metal atoms and ions in density functional theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04297-0 ◽

1996 ◽

Vol 361 (1-3) ◽

pp. 15-19 ◽

Cited By ~ 42

Author(s):

M. Vijayakumar ◽

M.S. Gopinathan

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms

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The electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition metal atoms

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04492j ◽

2021 ◽

Vol 23 (1) ◽

pp. 506-513

Author(s):

Fei Liu ◽

Yujie Liao ◽

Yanbing Wu ◽

Zongyu Huang ◽

Huating Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Metal Atoms ◽

Transition Metal Atoms

We performed density functional theory calculations to investigate the electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition-metal (TM) atoms, including V, Cr, Mn, Fe, Co, and Ni atoms.

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