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Feasibility study of Replacing Currently used Freons with Ammonium Chloride and Barium Hydroxide for Freezing System 用氯化铵和氢氧化钡替代冷冻系统中目前使用的氟利昂的可行性研究
Pub Date : 2023-12-31 DOI: 10.3126/hijost.v7i1.61132
Prithivi Rasaili, Ajaya Bhattarai
The machinery used to cool or freeze food uses a lot of energy. Consequently, it is necessary to lower energy use. Additionally, due to their significant global warming potential (GWP), traditional refrigerants must be replaced to help reduce greenhouse gas (GHG) emissions. Therefore, the usage of alternative refrigerants with lower GWPs is necessary. The possibility of the ammonium chloride (NH4Cl(s)) and solid hydrated barium hydroxide (Ba(OH)2.8H2O(s)) based non-freon refrigerant as a substitute refrigerant was evaluated in this study. Demo-tests were conducted using a prototype refrigerator, which is essentially a closed chamber with foam and PVC insulation. Despite reaching the freezing point satisfactorily, the stirring chamber of the prototype had an unpleasant ammonia odor. Due to the lack of equilibrium between the reactant and product, these components were not permanent solutions like freons. Therefore, further research is needed to determine how effective it would be as a refrigerant
用于冷却或冷冻食品的机械需要消耗大量能源。因此,有必要降低能耗。此外,由于传统制冷剂具有很大的全球升温潜能值(GWP),因此必须将其取代,以帮助减少温室气体(GHG)排放。因此,有必要使用全球升温潜能值较低的替代制冷剂。本研究评估了以氯化铵(NH4Cl(s))和固体水合氢氧化钡(Ba(OH)2.8H2O(s))为基础的非氟利昂制冷剂作为替代制冷剂的可能性。使用原型冰箱进行了演示测试,该冰箱基本上是一个带有泡沫塑料和聚氯乙烯隔热材料的封闭室。尽管达到冰点的效果令人满意,但原型冰箱的搅拌室有一股难闻的氨味。由于反应物和生成物之间缺乏平衡,这些成分不像氟利昂那样是永久性溶液。因此,还需要进一步研究,以确定它作为制冷剂的有效性。
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引用次数: 0
Factors Affecting Academic Achievement of B.Sc. Students of Tribhuvan University Constituent Campuses in Province - 1, Nepal. 影响尼泊尔特里布万大学第一省分校理科学士学生学习成绩的因素。
Pub Date : 2023-12-31 DOI: 10.3126/hijost.v7i1.61119
Roma Ghimire
An attempt has been made to assess the factors affecting academic achievements of bachelor’s level students under Institute Science and Technology of Tribhuvan University in Province No. 1, Nepal. The academic achievement has been considered as a dependent variable and the gender, caste/ethnicity, socio-economic status and learning facilities as independent variables. A cross-sectional research design was used. The sample size of this research was 130 and the sample was drawn using simple random sampling technique. A well-designed questionnaire was used to collect the data. The Binary logistic regression model was used to find the association of various factors with the academic achievement of the students and the goodness of fit test of the model was assessed through Hosmer and Lemeshow test. The study concluded that the internet facility at libraries, as a learning facility, contributed significantly to the students’ academic achievement whereas the remaining variables had no significant effect on the academic achievement of students’ Moreover, this research also discusses the implications for improving academic achievement.
本研究试图评估影响尼泊尔第一省特里布万大学科学技术学院本科生学习成绩的因素。学业成绩被视为因变量,性别、种姓/民族、社会经济地位和学习设施被视为自变量。研究采用横断面研究设计。本研究的样本量为 130 个,采用简单随机抽样技术抽取样本。收集数据时使用了一份精心设计的问卷。研究采用二元逻辑回归模型来寻找各种因素与学生学业成绩之间的关联,并通过 Hosmer 和 Lemeshow 检验来评估模型的拟合度。研究得出的结论是,图书馆的互联网设施作为一种学习设施,对学生的学业成绩有显著的促进作用,而其余变量对学生的学业成绩没有显著影响。
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引用次数: 0
Comparative Computational Study on Molecular Structure, Electronic and Vibrational Analysis of Vinyl Bromide based on HF and DFT Approach 基于 HF 和 DFT 方法的溴化乙烯分子结构、电子和振动分析的比较计算研究
Pub Date : 2023-12-31 DOI: 10.3126/hijost.v7i1.61128
Tulsi Ojha, Susmita Limbu, Prakash Man Shrestha, Suresh Prasad Gupta, Krishna Bahadur Rai
In this study, we have used the Hartree-Fock and Density Functional Theory method of calculation and compared the equilibrium configuration, electronic and vibrational mode of Vinyl Bromide molecule. The molecule is geometrically optimized initially by using 6-31G basis set with B3LYP functional and then bond angles, bond lengths, dihedral angles and IR spectra are compared respectively. Various groups of atoms in Vinyl Bromide molecule by DFT has more accurate bond length, bond angle values rather than by HF computation when comparing with the experimental values. The ground state energies are found at angle 10° or 180° or 360° using HF and DFT method of calculation for the H4-C1-C2-Br6 position. Values of the carbon-hydrogen, carbon-carbon and carbon-bromine bond lengths and bond angles for optimization state of C2H3Br molecule using Hartree-Fock and Density Functional Theory methods with respect to the basis set 6-31G have been analyzed. The C−H in-plane bending vibration and C−H out-of-plane bending vibrations occur in the region 1400–1050 cm-1 and 1000–675 cm-1 respectively. The electronic properties, such as Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital energies are performed by HF and DFT approach and the difference in Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital energy gap for HF and DFT method are 14.0847 eV and 6.8994 eV respectively
在本研究中,我们采用哈特里-福克和密度泛函理论计算方法,比较了溴化乙烯分子的平衡构型、电子和振动模式。首先使用 6-31G 基集和 B3LYP 函数对分子进行几何优化,然后分别比较键角、键长、二面角和红外光谱。与实验值相比,通过 DFT 计算出的溴化乙烯分子中各原子组的键长、键角值比通过高频计算出的更精确。使用高频和 DFT 方法计算 H4-C1-C2-Br6 位置的基态能量时,发现其角度为 10°、180° 或 360°。使用哈特里-福克(Hartree-Fock)和密度泛函理论(Density Functional Theory)方法,以 6-31G 为基集,分析了 C2H3Br 分子优化态的碳-氢、碳-碳和碳-溴键长度和键角值。C-H 面内弯曲振动和 C-H 面外弯曲振动分别发生在 1400-1050 cm-1 和 1000-675 cm-1 区域。通过高频和 DFT 方法分析了最高占位分子轨道和最低未占位分子轨道能量等电子特性,高频和 DFT 方法的最高占位分子轨道和最低未占位分子轨道能隙分别为 14.0847 eV 和 6.8994 eV。
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引用次数: 0
Suitability Analysis of Drinking Water from The Springs of Deumai Watershed Ilam, Nepal 尼泊尔伊拉姆 Deumai 流域泉水的适宜性分析
Pub Date : 2023-12-28 DOI: 10.3126/hijost.v7i1.61151
Priya Darshan Shrestha, Manoj Khanal, Champak Babu Shilwal
Spring is one of the major sources of drinking water in hilly and Himalayan region. The overall purpose of this study was to analyse the suitability of drinking water by studying the physicochemical properties. Springs of Deumai watershed Ilam, Nepal was investigated for water samples and the physicochemical parameters studied were TDS, pH, temperature, total hardness, alkalinity, total iron and major ion concentrations (Na+, K+, Mg2+, Ca2+, Cl–, SO42–, NO­3–) to describe the water’s chemical characteristics. The physical parameters were determined using pH meter, laboratory thermometer etc. The determination of concentration of chemical parameters was performed by using spectrophotometric method, flame photometric method and titration method. The average pH was found 7.47 and average temperature was found to be 19.4ºC. The dominance trend for major cations was Ca2+ > Na+ > Mg2+ > K+ > Fe and for anions was HCO3– > Cl– > NO3– > SO42–. All the values obtain were within the range specified by WHO and NDWQS guidelines of drinking water. According to the findings and comparison with the guidelines of drinking water given by World Health Organization (WHO) and National Drinking Water Quality Standard (NDWQS), the water quality for drinking water was found within the standards set by them.
泉水是丘陵和喜马拉雅地区的主要饮用水源之一。本研究的总体目标是通过研究泉水的理化特性来分析其是否适合作为饮用水。对尼泊尔伊拉姆省 Deumai 流域的泉水样本进行了调查,研究的理化参数包括 TDS、pH 值、温度、总硬度、碱度、总铁和主要离子浓度(Na+、K+、Mg2+、Ca2+、Cl-、SO42-、NO3-),以描述水的化学特性。物理参数使用 pH 计、实验室温度计等进行测定。化学参数浓度的测定采用了分光光度法、火焰光度法和滴定法。平均 pH 值为 7.47,平均温度为 19.4ºC。主要阳离子的主要变化趋势是 Ca2+ > Na+ > Mg2+ > K+ > Fe,阴离子的主要变化趋势是 HCO3- > Cl- > NO3- > SO42-。所有数值都在世界卫生组织和国家饮用水质量标准指南规定的范围内。根据研究结果,并与世界卫生组织(WHO)和国家饮用水质量标准(NDWQS)规定的饮用水准则进行比较,发现饮用水的水质符合其规定的标准。
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引用次数: 0
Evaluation of physicochemical and microbiological quality of drinking water in the distribution system of Dharan, Nepal 尼泊尔达兰市供水系统饮用水理化及微生物质量评价
Pub Date : 2022-12-31 DOI: 10.3126/hijost.v6i1.50642
Aasara Khatiwada, Asmita Chaudhary, Dhiren Subba Limbu, Bijaya Maharjan
Dharan has been facing drinking water-related problems for a very long time now and this research was conducted in order to determine whether the quality of water being distributed throughout the city was one of them. Hence, 31 samples were taken from the drinking water distribution system of Dharan in the spring of 2022 for evaluating the physicochemical and microbiological quality of drinking water being distributed across the sub-metropolitan city. Though public knowledge and adequate management of watershed and reservoir premises were insufficient, the physicochemical characteristics were determined to be within the National Drinking Water Quality Standards (NDWQS) for drinking water with temperatures ranging from 23.6 °C to 25.6 °C, pH 7.7 to 8.5, conductivity 38.2 to 38.7 µS/cm, Dissolved Oxygen (DO) 7.7 to 9.0 mg/L, Biological Oxygen Demand (BOD) 0.8 to 1.8 mg/L, chloride 29.82 to 34.08 mg/L, nitrite 10 mg/L and ammonia <0.5 mg/L. However, the coliform bacteria levels were significant, with the highest TCC (Total Coliform Count) being 137 CFU/100mL, the highest FCC (Fecal Coliform Count) being 85 CFU/100mL and the highest TPC (Total Plate Count) being TMTC (Too Many To Count). The water was found to be unsafe to drink without disinfection treatments. It may be necessary to carry out treatment procedures like chlorination as advised by WHO (World Health Organization) as soon as possible while also taking into account the proper application of filtration techniques for distributing safe drinking water to the residents of Dharan.
很长一段时间以来,达兰一直面临着与饮用水有关的问题,进行这项研究是为了确定整个城市分配的水的质量是否是其中之一。因此,我们于2022年春季从达兰市饮用水分配系统中采集了31个样本,用于评估分布在副大都市的饮用水的理化和微生物质量。虽然公众对流域和水库的了解和管理不足,但其理化特性符合国家饮用水质量标准(NDWQS),饮用水温度为23.6°C ~ 25.6°C, pH值为7.7 ~ 8.5,电导率为38.2 ~ 38.7µS/cm,溶解氧(DO)为7.7 ~ 9.0 mg/L,生物需氧量(BOD)为0.8 ~ 1.8 mg/L,氯化物为29.82 ~ 34.08 mg/L,亚硝酸盐为10 mg/L,氨<0.5 mg/L。大肠菌群最高TCC (Total coliform Count)为137 CFU/100mL,最高FCC (Fecal coliform Count)为85 CFU/100mL,最高TPC (Total Plate Count)为TMTC (Too Many To Count)。未经消毒处理的水是不安全的。可能有必要尽快按照世界卫生组织的建议进行氯化等处理程序,同时也要考虑到适当应用过滤技术向达兰居民分发安全饮用水。
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引用次数: 0
Preparation and shelf-life evaluation of Flaxseed incorporated biscuits 亚麻籽饼干的制备及保质期评价
Pub Date : 2022-12-31 DOI: 10.3126/hijost.v6i1.50655
Vatsala Rai, Devraj Acharya
Flaxseed incorporated biscuit is a baked, unleavened cake that uses flaxseed flour as the main component. The development of germinated flaxseed incorporated biscuit and the study of its storage stability were the main objectives of this study. Flaxseed was germinated up to 7 days at room temperature. Germination longer than 7 days resulted in significant mold growth. For this study, flaxseed flour was made from the 7- day germinated flaxseed. Five formulations were tasted in a laboratory setting using 0, 12.5, 25, 37.5, and 50 parts germinated flaxseed flour to wheat flour. Design Expert v13 software was utilized to formulate the recipe using D-optimal design. One way ANOVA without blocking was carried out at a 5% level of significance to measure consumer acceptability. According to mean sensory scores, a formulation containing 25 parts flaxseed flour was chosen for further analysis. Acid, peroxide, and moisture values were used to determine the shelf-life of the formulated biscuits. At the end of two months, the values obtained —0.21 mg KOH/g oil, 1.8 MeqO2/kg fat, and 4.88% were within the safer limits. Overall, flaxseed flour incorporation of 25 parts of flaxseed flour was successfully incorporated into the biscuit recipe. Calcium, iron, protein, ash, fiber, and fat were higher in the optimized product than the control.
亚麻籽饼干是一种用亚麻籽粉作为主要成分的烘烤无酵蛋糕。研究了发芽亚麻籽饼干的研制及其贮藏稳定性。亚麻籽在室温下发芽达7天。萌发时间超过7天,霉菌生长显著。在这项研究中,亚麻籽粉是由发芽7天的亚麻籽制成的。在实验室环境中,用0、12.5、25、37.5和50份发芽的亚麻籽粉和小麦粉尝了五种配方。采用Design Expert v13软件,采用d -最优设计方法制定配方。在5%的显著性水平上进行无阻塞的单因素方差分析来衡量消费者的接受程度。根据平均感官评分,选择含有25份亚麻籽粉的配方进行进一步分析。酸、过氧化物和水分值被用来确定配方饼干的保质期。2个月后,-0.21 mg KOH/g油,1.8 MeqO2/kg脂肪,4.88%均在安全范围内。总的来说,含有25份亚麻籽粉的亚麻籽粉被成功地加入到饼干配方中。优化后的产品中钙、铁、蛋白质、灰分、纤维和脂肪含量均高于对照组。
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引用次数: 0
Qualitative and Quantitative Analysis of Phytochemical Constituents of Alternanthera brasiliana (L.) Kuntze and Cassia alata (L.) using Different Organic Solvents 巴西莲子花植物化学成分的定性与定量分析不同有机溶剂对昆子和决明子的影响
Pub Date : 2022-12-31 DOI: 10.3126/hijost.v6i1.50650
Devika Khatri, Amrit Maya Lawati
The therapeutic qualities of Alternanthera brasiliana and Cassia alata are due to the phytochemicals contained in these plants. This research was conducted to study the phytochemical analysis of leaf extracts of these plants using methanol, hexane, and chloroform solvents. The leaves were collected, cleaned, and dried for eight hours at 60°C in a cabinet dryer. Using the solvent extraction method, the extract was made. Qualitative and quantitative analysis was done to determine the occurrence of flavonoids, terpenoids, tannins, phenols, amino acids, alkaloids, phlobatannins, glycosides, and saponins. The extraction yields in methanol, hexane, and chloroform were 15.77%, 3.01%, and 3.16% for A. brasiliana and 26.91%, 19.5%, and 18.32% for C. alata. Alkaloids, terpenoids, tannins, phenols, glycosides, flavonoids, carbohydrates, phlorotannins, and saponins were all found in A. brasiliana. Alkaloids, tannins, phenols, glycosides, flavonoids, carbohydrates, and saponins were found in C. alata. Total phenolic, flavonoid, and tannin content in methanol extract for A. brasiliana were found to be 127.76 mg GAE/g, 136.48 mg GAE/g, and 58.88 mg GAE/g. The total phenolic, flavonoid and tannin content found were 41.76 mg GAE/g, 103.21 mg GAE/g, and 58.67 mg GAE in hexane extract. Similarly, 102.4 mg GAE/g, 112.49 mg GAE/g, and 41.76 mg GAE/g in the chloroform extract. Total phenolic, flavonoid, and tannin content of C. alata in the methanol extract were 36.3 mg GAE/g, 22.43 mg GAE/g, and 10.89 mg GAE/g, in the hexane extract, 25.98 mg GAE/g, 16.68 mg GAE/g, and 3.25 mg GAE/g, in the chloroform extract, 28.52 mg GAE/g, 20.33 mg GAE/g, and 4.56 mg GAE/g. From extraction yields and qualitative and quantitative analysis, methanol was the best solvent.
巴西莲子和决明子的治疗品质是由于这些植物所含的植物化学物质。本研究采用甲醇、己烷和氯仿溶剂对这些植物叶片提取物进行了植物化学分析。收集叶子,清洗,并在60°C的柜式干燥机中干燥8小时。采用溶剂萃取法对其进行提取。定性和定量分析了黄酮类、萜类、单宁、酚类、氨基酸、生物碱、白丹宁、糖苷和皂苷的含量。甲醇、己烷和氯仿的提取率分别为15.77%、3.01%和3.16%,乌桕的提取率分别为26.91%、19.5%和18.32%。生物碱、萜类、单宁、酚类、苷类、黄酮类、碳水化合物、绿单宁和皂苷均在巴西木中发现。其中含有生物碱、单宁、酚类、苷类、黄酮类、碳水化合物和皂苷。巴西木甲醇提取物中总酚、总黄酮和单宁含量分别为127.76 mg GAE/g、136.48 mg GAE/g和58.88 mg GAE/g。己烷提取物的总酚、总黄酮和单宁含量分别为41.76 mg GAE/g、103.21 mg GAE/g和58.67 mg GAE。同样,氯仿提取物的GAE含量为102.4 mg /g、112.49 mg /g和41.76 mg /g。甲醇提取物的总酚、总黄酮和单宁含量分别为:己烷提取物的总酚、总黄酮和单宁含量分别为:36.3 mg GAE/g、22.43 mg GAE/g和10.89 mg GAE/g,氯仿提取物的总酚、总黄酮和单宁含量分别为:25.98 mg GAE/g、16.68 mg GAE/g和3.25 mg GAE/g,甲醇提取物的总酚、总黄酮和单宁含量分别为:28.52 mg GAE/g、20.33 mg GAE/g和4.56 mg GAE/g。从提取率和定性定量分析来看,甲醇是最佳溶剂。
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引用次数: 1
Extraction, Partial Purification and Utilization of Milk Coagulating Enzyme from Kiwifruit (Actinidia Deliciosa) in Fresh Cheesemaking 猕猴桃乳凝酶的提取、部分纯化及在鲜制奶酪中的应用
Pub Date : 2022-12-31 DOI: 10.3126/hijost.v6i1.50651
Bunty Maskey, D. Karki
The study aimed to determine the potential of kiwifruit milk clotting enzyme in cheesemaking. The kiwifruit crude enzyme, extracted with sodium phosphate buffer (pH 7.0), was partially purified by 30-80% ammonium sulfate precipitation. 50% ammonium sulfate saturation exhibited maximum milk clotting activity (MCA), along with 1.56 purification fold, and 78.84% activity recovery. From SDS-PAGE analysis, the partially purified protease showed two bands with a molecular mass of 24 kDa and 23 kDa respectively. The optimum conditions (temperature and pH of milk) for a minimum time of coagulation (TOC) and maximum MCA were determined by response surface methodology (RSM). From the numerical optimization study, the optimum conditions for cheesemaking were pH 6.5 and temperature 55oC, having 0.94 desirability. The cheese prepared by kiwifruit protease had significantly (p<0.05) higher moisture, ash, calcium content, and yield than rennet cheese, while significantly (p<0.05) lower fat content and acidity were observed in kiwifruit protease coagulated cheese. However, a non-significant (p>0.05) difference in protein content was obtained between both cheeses. This study highlighted that kiwifruit protease has the ability to be used as an efficient milk clotting enzyme in fresh cheesemaking.
该研究旨在确定猕猴桃凝乳酶在奶酪制作中的潜力。用磷酸钠缓冲液(pH 7.0)提取猕猴桃粗酶,用30-80%硫酸铵沉淀部分纯化。硫酸铵饱和度达到50%时,凝乳活性最高,纯化倍数为1.56倍,活性回收率为78.84%。从SDS-PAGE分析,部分纯化的蛋白酶显示出两条分子量分别为24 kDa和23 kDa的条带。采用响应面法(RSM)确定了最小凝固时间(TOC)和最大MCA的最佳条件(温度和pH)。通过数值优化研究发现,最佳制奶酪条件为pH 6.5,温度55℃,理想度为0.94。用猕猴桃蛋白酶制备的奶酪蛋白质含量差异显著(p0.05)。这项研究强调,猕猴桃蛋白酶有能力作为一种有效的凝乳酶在新鲜奶酪的制作。
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引用次数: 0
Hydrogeological Assessment in The Southern Part of Butwal Area, Rupandehi, Nepal 尼泊尔鲁潘代希Butwal地区南部水文地质评价
Pub Date : 2022-12-31 DOI: 10.3126/hijost.v6i1.50607
Suraj Giri, M. Rijal, Drona Adhikari
Groundwater has been utilized as the major source of water for household, irrigation and industrial purpose. The hydrogeological condition in the Terai region of the Butwal area, Rupandehi district was assessed. The subsurface lithological section and hydro-stratigraphic units of the area within the depth of 80 m were produced using secondary data from borehole lithologs. The study area i.e., quaternary deposit, comprises boulders, cobble, pebble, gravel and another alluvial (river) deposits. Thick and coarse aquifer materials (boulder and gravel) were determined at wells (DW-2,5,8 and 6), that were lying nearby rivers and foothills of Siwalik. While the proportion of finer sediments (sand and clay) was greater in the southern part of the study area.  The aquifers in the study area are delineated as unconfined to confined types which are well-recharged primarily through precipitation and surface runoff in the monsoon period. The application of Duba’s Method for groundwater recharge in the study area shows 44 MCM/year. Though the study area is an urban area, the physicochemical parameters like pH, TDS, DO, EC and temperature range within Nepal’s Drinking Water Standard permissible limits. However, as urbanization grows, the quality and quantity may deteriorate in the future, necessitating the adoption of appropriate and sustainable management techniques to safeguard these groundwater resources. 
地下水已被用作家庭、灌溉和工业用水的主要来源。对鲁潘德希地区Butwal地区Terai地区的水文地质条件进行了评价。利用钻孔岩性的二次资料,绘制了该地区80 m深度内的地下岩性剖面和水文地层单元。研究区为第四纪沉积,由砾、卵石、卵石、砾石和其他冲积(河)矿床组成。在位于Siwalik河和山脚附近的井(DW-2、5、8和6)中测定了厚的和粗的含水层物质(巨石和砾石)。而研究区南部细粒沉积物(砂和粘土)所占比例较大。研究区含水层可划分为非限制型和限制型,主要通过季风期降水和地表径流补给。Duba法在研究区地下水回灌的应用为44 MCM/年。虽然研究区域是城市地区,但物理化学参数如pH, TDS, DO, EC和温度都在尼泊尔饮用水标准允许的范围内。然而,随着城市化的发展,未来地下水的质量和数量可能会恶化,因此必须采用适当和可持续的管理技术来保护这些地下水资源。
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引用次数: 0
Electronic and magnetic properties of Half Heusler alloy NiCrSi 半Heusler合金NiCrSi的电子和磁性能
Pub Date : 2022-12-31 DOI: 10.3126/hijost.v6i1.50602
Bishartha Manandhar, P. Dahal, S. Nepal, Anisha Baral
Utilizing the Quantum Espresso Package and the plane wave pseudopotential approach, the electrical and magnetic characteristics of the Half Heusler alloy NiCrSi have been investigated.Ultrasoft pseudo-potential is used for this calculation. Through our calculation, it was revealed that NiCrSi is a half-metallic ferromagnet in nature with a bandgap of 0.81eV and an effective moment of 2µB respectively. The origin of the gap is mainly due to the covalent band gap and d-d band gap in the system separating bonding states from anti-bonding states. Our calculation predicts a larger spin moment at Cr site than at Ni site which is antiparallel to the moment of Si. The hybridization of Ni- 3d and Cr-4d states can open a minority spin gap at Ef resulting in the semi-conducting nature of the minority spin band.
利用量子浓缩包和平面波伪势方法,研究了半Heusler合金NiCrSi的电、磁特性。此计算使用Ultrasoft伪势。通过计算发现,NiCrSi本质上是一种半金属铁磁体,带隙为0.81eV,有效矩为2µB。间隙的起源主要是由于体系中共价带隙和d-d带隙将成键态与反键态分开。我们的计算表明,Cr位点的自旋力矩比Ni位点大,这与Si的力矩相反。Ni- 3d和Cr-4d态的杂化可以在Ef上打开一个少数自旋隙,从而导致少数自旋带的半导体性质。
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引用次数: 0
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Himalayan Journal of Science and Technology
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