Magneto-electric multiferroics: designing new materials from first-principles calculations

Abstract In parallel with the revival of interest for magneto-electric multiferroic materials in the beginning of the century, first-principles simulations have grown incredibly in efficiency during the last two decades. Density functional theory calculations, in particular, have so become a must-have tool for physicists and chemists in the multiferroic community. While these calculations were originally used to support and explain experimental behaviour, their interest has progressively moved to the design of novel magneto-electric multiferroic materials. In this article, we mainly focus on oxide perovskites, an important class of multifunctional material, and review some significant advances to which contributed first-principles calculations. We also briefly introduce the various theoretical developments that were at the core of all these advances.

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Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

Author(s):

Tao Yang ◽

Masahiro Ehara

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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Unexpected superhard phases of niobium triborides: first-principles calculations

RSC Advances ◽

10.1039/c6ra05162f ◽

2016 ◽

Vol 6 (54) ◽

pp. 49214-49220 ◽

Cited By ~ 3

Author(s):

Xiaofeng Li ◽

Junyi Du

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

High Pressures ◽

Density Functional Theory Calculations ◽

Search Method ◽

First Principles Calculations ◽

Functional Theory ◽

Swarm Optimization ◽

Structure Search

Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stability and electronic properties of NbB3 under high pressures.

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Composition-Dependent Basics of Smart Heusler Materials from First- Principles Calculations

Materials Science Forum ◽

10.4028/www.scientific.net/msf.684.1 ◽

2011 ◽

Vol 684 ◽

pp. 1-29 ◽

Cited By ~ 27

Author(s):

Peter Entel ◽

Antje Dannenberg ◽

Mario Siewert ◽

Heike C. Herper ◽

Markus E. Gruner ◽

...

Keyword(s):

Shape Memory ◽

First Principles ◽

Density Functional ◽

Elevated Temperatures ◽

Heusler Alloys ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Functional Theory ◽

Magnetic Shape Memory Alloy

The structural and magnetic order are the decisive elements which vastly determine the properties of smart ternary intermetallics such as X2YZ Heusler alloys. Here, X and Y are transition metal elements and Z is an element from the III-V group. In order to give a precise prescription of the possibilities to optimize the magnetic shape memory and magnetocaloric effects of these alloys, we use density functional theory calculations. In particular, we outline how one may find new intermetallics which show higher Curie and martensite transformation temperatures when compared with the prototypical magnetic shape-memory alloy Ni2MnGa. Higher operation temperatures are needed for technological applications at elevated temperatures.

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Uniaxial pressure induced phase transitions in multiferroic materials BiCoO3

RSC Advances ◽

10.1039/c4ra11408f ◽

2014 ◽

Vol 4 (110) ◽

pp. 64601-64607 ◽

Cited By ~ 4

Author(s):

Xing Ming ◽

Xing Meng ◽

Qiao-Ling Xu ◽

Fei Du ◽

Ying-Jin Wei ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Uniaxial Pressure ◽

Structure Stability ◽

Crystallographic Structure ◽

Multiferroic Materials ◽

Functional Theory ◽

Structure Variation

The crystallographic structure stability, spin state and electronic structure variation in tetragonal multiferroic material BiCoO3under uniaxial pressure are investigated by means of first-principles density functional theory calculations.

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First-principles calculations of the electronic structure of C20, electric field, and monomer interaction effects

Canadian Journal of Physics ◽

10.1139/cjp-2012-0232 ◽

2013 ◽

Vol 91 (1) ◽

pp. 81-84

Author(s):

Aqeel Mohsin Ali

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory ◽

Relative Stabilities ◽

The Density Functional Theory ◽

Field Dependent

The density functional theory calculations are applied for C20 cage fullerenes. Furan, pyrole, and phenylvinyle monomers are made to interact with a C20 cage at the same C position. An electric field was applied with varying strength. Computations were carried out for all cases at the B3LYP/6-31G* level. The structure, energetic, and relative stabilities of the compounds were compared with each other and analyzed. In addition, the electric field dependent and independent electronic transition spectra of the proposed stable neutral C20 cage are investigated.

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The n-type and p-type conductivity mechanisms of bulk BiOCl photocatalyst from hybrid density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02794h ◽

2021 ◽

Author(s):

Bo Kong ◽

Tixian Zeng ◽

Wentao Wang

Keyword(s):

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Growth Conditions ◽

Hybrid Density Functional Theory ◽

First Principles Calculations ◽

Functional Theory ◽

Type Conductivity ◽

P Type ◽

Hybrid Density Functional

Abstract: In this work, the n-type and p-type conductivity mechanisms of bulk BiOCl are systematically investigated using first-principles calculations. Under the O-rich growth conditions, BiOCl presents the intrinsic p-type conductivity,...

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Boron-phil and boron-phob structure units in novel borides Ni3Zn2B and Ni2ZnB: experiment and first principles calculations

Dalton Transactions ◽

10.1039/c7dt04769j ◽

2018 ◽

Vol 47 (10) ◽

pp. 3303-3320 ◽

Cited By ~ 3

Author(s):

F. Failamani ◽

R. Podloucky ◽

J. Bursik ◽

G. Rogl ◽

H. Michor ◽

...

Keyword(s):

Density Functional Theory ◽

Crystal Structures ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

The crystal structures of two novel borides τ5-Ni3Zn2B and τ6-Ni2ZnB, were determined. For these newly found phases as well as for τ3-Ni21Zn2B20 and τ4-Ni3ZnB2 density functional theory calculations (DFT-VASP) were performed.

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First-Principles Calculations of the Electronic Structure and Optical Properties of Yttrium-Doped ZnO Monolayer with Vacancy

Materials ◽

10.3390/ma13030724 ◽

2020 ◽

Vol 13 (3) ◽

pp. 724

Author(s):

Qian Wu ◽

Ping Wang ◽

Yan Liu ◽

Han Yang ◽

Jingsi Cheng ◽

...

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Generalized Gradient ◽

Functional Theory ◽

Light Region ◽

Application Potential ◽

Doped Zno

The electronic structures and optical characteristics of yttrium (Y)-doped ZnO monolayers (MLs) with vacancy (zinc vacancy, oxygen vacancy) were investigated by the first-principles density functional theory. Calculations were performed with the GGA+U (generalized gradient approximation plus U) approach, which can accurately estimate the energy of strong correlation semiconductors. The results show that the formation energy values of Y-doped ZnO MLs with zinc or oxygen vacancy (VZn, VO) are positive, implying that the systems are unstable. The bandgap of Y-VZn-ZnO was 3.23 eV, whereas that of Y-VO-ZnO was 2.24 eV, which are smaller than the bandgaps of pure ZnO ML and Y-doped ZnO MLs with or without VO. Impurity levels appeared in the forbidden band of ZnO MLs with Y and vacancy. Furthermore, Y-VZn-ZnO will result in a red-shift of the absorption edge. Compared with the pure ZnO ML, ZnO MLs with one defect (Y, VZn or VO), and Y-VZn-ZnO, the absorption coefficient of Y-VO-ZnO was significantly enhanced in the visible light region. These findings demonstrate that Y-VO-ZnO would have great application potential in photocatalysis.

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High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC Advances ◽

10.1039/d0ra04782a ◽

2020 ◽

Vol 10 (42) ◽

pp. 24867-24876

Author(s):

B. Moses Abraham

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

First Principles ◽

Energetic Materials ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Properties ◽

First Principles Calculations ◽

Structural Behaviour ◽

Functional Theory

We report the high pressure structural and vibrational properties of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations.

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First-Principles Investigations on the Elastic Properties of Platinum Group Metals (Pt, Pd, and Ru)

Materials Science Forum ◽

10.4028/www.scientific.net/msf.944.761 ◽

2019 ◽

Vol 944 ◽

pp. 761-769 ◽

Cited By ~ 3

Author(s):

Ying Jie Sun ◽

Kai Xiong ◽

Shun Meng Zhang ◽

Yong Mao

Keyword(s):

Mechanical Properties ◽

First Principles ◽

Density Functional ◽

Elastic Anisotropy ◽

Platinum Group Metals ◽

First Principles Calculations ◽

New Materials ◽

Functional Theory ◽

Platinum Group ◽

Microscopic Deformation

The structural, mechanical, and thermodynamic properties of platinum group metals (Pt, Pd, and Ru) were systematically investigated by first-principles calculations based on density functional theory. Comparative studies show that Ru has the best comprehensive mechanical properties. Based on the Pugh’s rule and Poisson’s ratio, it is judged that Pt and Pd are ductility materials, and Ru exhibits obvious brittleness. Furthermore, the elastic anisotropy is also discussed by plotting both the 3D contours and the 2D planar projections of Young's modulus and shear modulus. The predicted elastic anisotropy factors indicate that the degree of elastic anisotropy of Pd is significant, while Ru has the smallest elastic anisotropy. By using the Clarke’s model, the minimum thermal conductivities of these metals have also been analyzed, and the results indicate that the low minimum thermal conductivity is proportional to the Debye temperature ΘD. The above results can provide a valuable reference for revealing the microscopic deformation mechanism and designing new materials.

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