Browsing Journal Articles by Title
Now showing items 1370-1389 of 3386
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First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole
(Electrochemical Science Group (ESG), 2013)First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of 5-azido-1H-tetrazole. The calculated band structure shows that the ... -
First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals
(Elsevier/NORTH-HOLLAND, 2014-02)The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu₅In and ThCu₅Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave ... -
First Principles Enhanced Electronic Band Structure of SrTiO3 using DFT+U Method
(Universiti Malaysia Perlis (UniMAP), 2019-01)Density functional theory (DFT) technique was used to study the influence of Hubbard U on the calculated electronic properties of perovskite SrTiO3. We used the Quantum Espresso (QE) software package with exchange-correction ... -
First principles study of structural, electronic and magnetic properties of Mg1-xMnxTe alloys
(Elsevier B.V., 2011-08-11)Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg1-xMn xTe for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal ... -
First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN
(World Scientific Publishing Company, 2011-04-20)The structural, elastic and electronic properties of Ti2InC and Ti2InN compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange and correlation potential is treated ... -
First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
(Taylor and Francis Group, 2012-01-20)We have performed first-principle calculations using the full-potential linear augmented plane wave (FP-LAPW) method within density functional theory (DFT) to investigate the structural, elastic and thermodynamic properties ... -
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
(American Chemical Society, 2011-03-31)We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH3 according to H position. While electronic and optical properties were measured only for stable ... -
First-principles calculations of the structural and electronic properties of AIN, GaN, InN, AIGaN and InGaN
(Universiti Malaysia Perlis, 2009)First principles calculations are carried out for A1N, GaN, InN, A1Gan and InGaN in various crystal structures. The computational method used to investigate the structural and the electronic properties is the full potential ... -
First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
(Elsevier B.V., 2012-04-15)Density functional calculations are performed to study the structural, electronic and optical properties of technologically important BxGa1−xAs ternary alloys. The calculations are based on the total-energy calculations ... -
First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
(Universiti Malaysia Perlis (UniMAP), 2020-12)In this work, the first-principles calculations on the structural, electronic and optical properties of lanthanides (Ln)-doped anatase TiO2 using Ln elements from cerium (Ce), neodymium (Nd) and erbium (Er) were performed ... -
First-principles calculations to investigate optical properties of B yAl xIn 1-x-yN alloys for optoelectronic devices
(Elsevier Ltd., 2012-03)First-principles density-functional theory of Full-Potential Linear Augmented Plane Wave (FP-LAPW) within local density approximation (LDA) of the optical properties of B yAl xIn 1- x-yN systems (with x = 0.187 and y = ... -
First-principles study of CH4 and NH3 adsorption on graphene oxide epoxy and graphene oxide hydroxyl
(Universiti Malaysia Perlis (UniMAP), 2020-12)Chemical functionalities of graphene oxide play an important part in anchoring gas molecules and perhaps selective mechanism in gas sensor. The adsorption behavior of methane (CH4) and ammonia (NH3) gas molecules on graphene ... -
First-principles study of cubic BxGa1-xN alloys
(Universiti Malaysia Perlis, 2008)We present first-principles calculations of the structural and electronic properties of cubic for different concentrations x of ternary alloy BxGa1-x N. The computational method is based on the full-potential linearized ... -
First-principles study of spin-polarized electronic band structures in ferromagnetic Zn1-xTMxS (TM = Fe, Co and Ni)
(Elsevier B. V., 2010-10-22)We report a first-principles study of structural, electronic and magnetic properties of crystalline alloys Zn1-x TMx S (TM = Fe, Co and Ni) at x = 0.25. Structural properties are computed from the total ground state ... -
First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
(Elsevier Ltd., 2013-12)The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = Ir, Os, Re, W and Ta) and 5d transition metal monocarbides (TMCs) XC with (X = Ir, Os, Re and Ta) were ... -
First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr2ZnA 2 (A=P, As and Sb)
(Elsevier Ltd., 2013-11)We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr 2ZnA2 (A=P, As and Sb) based on density-functional theory using the local density ... -
First-principles study on electronic properties, phase stability and strain properties of cubic (Pm3m) and tetragonal (P4mm) ATiO3 (A=Pb, Sn)
(Universiti Malaysia Perlis (UniMAP), 2020-12)The electronic, phase stability and epitaxial strain properties of cubic and tetragonal structure of PbTiO3 and SnTiO3 were investigated using density functional theory (DFT) with space group (Pm3m) for cubic and (P4mm) ... -
First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
(Universiti Malaysia Perlis (UniMAP), 2020-12)The structural, electronic and optical properties of pure MgO and La-doped MgO were investigated by first-principles study based on density functional theory (DFT). The good agreement of the calculated lattice parameters ... -
Fitness profile of Malaysian adolescent squash players
(Kementerian Pendidikan Tinggi (KPT), MalaysiaExercise & Sports Science Programme School of Health Sciences Universiti Sains Malaysia, 2014)Squash is an indoor game that is the second fastest racket sports if compared to badminton and tennis. Squash game puts a high demand on physical fitness of elite players which requires a quick development of high force, ... -
A fitted numerical method for a class of singularly perturbed convection delayed dominated diffusion equation
(Institute of Engineering Mathematics, Universiti Malaysia Perlis, 2020-12)A new exponentially fitted numerical method based on uniform mesh is proposed to obtain the solution of a class of singularly perturbed convection delayed dominated diffusion equation. The considered equation is first ...