Manganese oxalates - structure-based Insights

AbstractWe have investigated the crystal and magnetic structures of α -MnC2O4·2H2O and γ-MnC2O4·2H2O by the frame of density functional theory calculations and the augmented plane wave approach as implemented in the WIEN2k code. We also present a generally applicable approach step-wise dehydration process of MnC2O4·3H2O based on molecular dynamic simulations. Also, first principles calculations of NMR parameters along with the magnetic susceptibility were performed to reveal new insights into a quite exotic behavior which hampered the experimental way once by the domination of large paramagnetic shift of the d-electrons. The proposed approach paves the way for setting possible widenings by the implementation of computational strategies for such type of systems.

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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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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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Vibrational properties of Ti3C2and Ti3C2T2(T = O, F, OH) monosheets by first-principles calculations: a comparative study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05666c ◽

2015 ◽

Vol 17 (15) ◽

pp. 9997-10003 ◽

Cited By ~ 171

Author(s):

Tao Hu ◽

Jiemin Wang ◽

Hui Zhang ◽

Zhaojin Li ◽

Minmin Hu ◽

...

Keyword(s):

Density Functional Theory ◽

Comparative Study ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Properties ◽

First Principles Calculations ◽

Functional Theory

Structural and vibrational properties of emerging Ti3C2and T-terminated Ti3C2T2(T = O, F, OH) monosheets are studied by density functional theory calculations.

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